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Chemical ID: 5885690

CCCN(CC(=O)Nc1cc(nn1c2cccc(c2)C)C(C)(C)C)C(=O)Nc3ccc(c(c3)Cl)C

Chemical ID:

5885690

Name [?]:

2-[(3-chloro-4-methyl-phenyl)carbamoyl-propyl-amino]-N-[2-(m-tolyl)-5-tert-butyl-pyrazol-3-yl]-acetamide

SMILES [?]:

CCCN(CC(=O)Nc1cc(nn1c2cccc(c2)C)C(C)(C)C)C(=O)Nc3ccc(c(c3)Cl)C

InChi [?]:

InChI=1/C27H34ClN5O2/c1-7-13-32(26(35)29-20-12-11-19(3)22(28)15-20)17-25(34)30-24-16-23(27(4,5)6)31-33(24)21-10-8-9-18(2)14-21/h8-12,14-16H,7,13,17H2,1-6H3,(H,29,35)(H,30,34)

InChi Info:

AuxInfo=1/1/N:1,20,35,22,23,24,2,16,17,15,30,29,3,19,33,10,5,18,31,28,14,32,11,9,6,25,21,34,27,8,12,4,13,7,26/E:(4,5,6)/rA:35nCCCNCCONCCCNNCCCCCCCCCCCCONCCCCCCClC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s18;s11;s21;s21;s21;s4;d25;s25;s27;s28;d29;s30;d31;d28s32;s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₄ClN₅O₂
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	15.5975
Area:	779.354
Solvation:	-3.88632
Coulombic:	-57.5832

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	496.044
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.39
LogP (Chemaxon):	6.86

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value