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Chemical ID: 5881377

Cc1cccc(c1NC(=O)N(CC(C)C)CC(=O)Nc2cc(nn2c3ccc(cc3)F)c4ccccc4)C

Chemical ID:

5881377

Name [?]:

2-[(2,6-dimethylphenyl)carbamoyl-isobutyl-amino]-N-[2-(4-fluorophenyl)-5-phenyl-pyrazol-3-yl]-acetamide

SMILES [?]:

Cc1cccc(c1NC(=O)N(CC(C)C)CC(=O)Nc2cc(nn2c3ccc(cc3)F)c4ccccc4)C

InChi [?]:

InChI=1/C30H32FN5O2/c1-20(2)18-35(30(38)33-29-21(3)9-8-10-22(29)4)19-28(37)32-27-17-26(23-11-6-5-7-12-23)34-36(27)25-15-13-24(31)14-16-25/h5-17,20H,18-19H2,1-4H3,(H,32,37)(H,33,38)

InChi Info:

AuxInfo=1/1/N:14,15,1,38,35,34,36,4,3,5,33,37,27,29,26,30,21,12,16,13,2,6,32,28,25,22,20,17,7,9,31,19,8,23,11,24,18,10/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)(15,16)(21,22)/rA:38nCCCCCCCNCONCCCCCCONCCCNNCCCCCCFCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s13;s11;s16;d17;s17;s19;d20;s21;d22;s20s23;s24;s25;d26;s27;d28;d25s29;s28;s22;s32;d33;s34;d35;d32s36;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₂FN₅O₂
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	14.254
Area:	772.205
Solvation:	-5.05117
Coulombic:	-61.7456

Bond Count [?]

All:	41
Single:	28
Double:	13
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	513.606
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.98
LogP (Chemaxon):	5.65

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value