ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5886390

CCCCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)F)c3ccccc3)C(=O)Nc4ccccc4OC

Chemical ID:

5886390

Name [?]:

N-[2-(4-fluorophenyl)-5-phenyl-pyrazol-3-yl]-2-[(2-methoxyphenyl)carbamoyl-pentyl-amino]-acetamide

SMILES [?]:

CCCCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)F)c3ccccc3)C(=O)Nc4ccccc4OC

InChi [?]:

InChI=1/C30H32FN5O3/c1-3-4-10-19-35(30(38)32-25-13-8-9-14-27(25)39-2)21-29(37)33-28-20-26(22-11-6-5-7-12-22)34-36(28)24-17-15-23(31)16-18-24/h5-9,11-18,20H,3-4,10,19,21H2,1-2H3,(H,32,38)(H,33,37)

InChi Info:

AuxInfo=1/1/N:1,39,2,3,26,25,27,34,35,4,24,28,33,36,18,20,17,21,5,12,7,23,19,16,32,13,37,11,8,29,22,31,10,14,6,15,9,30,38/E:(6,7)(11,12)(15,16)(17,18)/rA:39nCCCCCNCCONCCCNNCCCCCCFCCCCCCCONCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s19;s13;s23;d24;s25;d26;d23s27;s6;d29;s29;s31;s32;d33;s34;d35;d32s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₂FN₅O₃
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	0

ZAP Information [?]

Total:	14.5335
Area:	815.021
Solvation:	-5.84207
Coulombic:	-69.9005

Bond Count [?]

All:	42
Single:	29
Double:	13
Rotors:	14
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	529.605
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	6.28
LogP (Chemaxon):	6.15

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value