Chemical ID: 5882537

Cc1ccc(c(c1)C)n2c(cc(n2)c3ccccc3)NC(=O)CN(CC(C)C)C(=O)c4cccc(c4)F
Chemical ID:
5882537
Name [?]:
N-[[2-(2,4-dimethylphenyl)-5-phenyl-pyrazol-3-yl]carbamoylmethyl]-3-fluoro-N-isobutyl-benzamide
SMILES [?]:
Cc1ccc(c(c1)C)n2c(cc(n2)c3ccccc3)NC(=O)CN(CC(C)C)C(=O)c4cccc(c4)F
InChi [?]:
InChI=1/C30H31FN4O2/c1-20(2)18-34(30(37)24-11-8-12-25(31)16-24)19-29(36)32-28-17-26(23-9-6-5-7-10-23)33-35(28)27-14-13-21(3)15-22(27)4/h5-17,20H,18-19H2,1-4H3,(H,32,36)
InChi Info:
AuxInfo=1/1/N:27,28,1,8,17,16,18,33,15,19,32,34,3,4,7,36,11,25,23,26,2,6,14,31,35,12,5,10,21,29,37,20,13,24,9,22,30/E:(1,2)(6,7)(9,10)/rA:37nCCCCCCCCNCCCNCCCCCCNCOCNCCCCCOCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s10;s20;d21;s21;s23;s24;s25;s26;s26;s24;d29;s29;s31;d32;s33;d34;d31s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H31FN4O2
All Atoms:37
Heavy Atoms:37
Chiral Atoms:0
ZAP Information [?]
Total:13.892
Area:751.123
Solvation:-4.88609
Coulombic:-49.0743
Bond Count [?]
All:40
Single:27
Double:13
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:498.591
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:6.7
LogP (Chemaxon):6.54

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Descriptor Annotations

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