Chemical ID: 5883221

CC(C)CN(CC(=O)Nc1cc(nn1c2ccc(cc2)OC)C(C)(C)C)C(=O)Nc3ccc(cc3)Cl
Chemical ID:
5883221
Name [?]:
2-[(4-chlorophenyl)carbamoyl-isobutyl-amino]-N-[2-(4-methoxyphenyl)-5-tert-butyl-pyrazol-3-yl]-acetamide
SMILES [?]:
CC(C)CN(CC(=O)Nc1cc(nn1c2ccc(cc2)OC)C(C)(C)C)C(=O)Nc3ccc(cc3)Cl
InChi [?]:
InChI=1/C27H34ClN5O3/c1-18(2)16-32(26(35)29-20-9-7-19(28)8-10-20)17-25(34)30-24-15-23(27(3,4)5)31-33(24)21-11-13-22(36-6)14-12-21/h7-15,18H,16-17H2,1-6H3,(H,29,35)(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,3,24,25,26,22,32,34,31,35,16,20,17,19,11,4,6,2,33,30,15,18,12,10,7,27,23,36,29,9,13,5,14,8,28,21/E:(1,2)(3,4,5)(7,8)(9,10)(11,12)(13,14)/rA:36nCCCCNCCONCCCNNCCCCCCOCCCCCCONCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s12;s23;s23;s23;s5;d27;s27;s29;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H34ClN5O3
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:14.6565
Area:791.525
Solvation:-5.13159
Coulombic:-64.2829
Bond Count [?]
All:38
Single:28
Double:10
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:512.043
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:4.93
LogP (Chemaxon):6.08

Name Annotations

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Descriptor Annotations

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