ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5881785

CCc1ccc(cc1)NC(=O)N(CC(=O)Nc2cc(nn2c3ccc(cc3)F)c4ccccc4)C(C)C

Chemical ID:

5881785

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)NC(=O)N(CC(=O)Nc2cc(nn2c3ccc(cc3)F)c4ccccc4)C(C)C

InChi [?]:

InChI=1/C29H30FN5O2/c1-4-21-10-14-24(15-11-21)31-29(37)34(20(2)3)19-28(36)32-27-18-26(22-8-6-5-7-9-22)33-35(27)25-16-12-23(30)13-17-25/h5-18,20H,4,19H2,1-3H3,(H,31,37)(H,32,36)

InChi Info:

AuxInfo=1/1/N:1,36,37,2,32,31,33,30,34,4,8,24,26,5,7,23,27,18,13,35,3,29,25,6,22,19,17,14,10,28,9,16,20,12,21,15,11/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:37nCCCCCCCCNCONCCONCCCNNCCCCCCFCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;s17s20;s21;s22;d23;s24;d25;d22s26;s25;s19;s29;d30;s31;d32;d29s33;s12;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₀FN₅O₂
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	14.4181
Area:	766.871
Solvation:	-4.75371
Coulombic:	-61.9295

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	499.579
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	6.23
LogP (Chemaxon):	6.42

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