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Chemical ID: 5885434

Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCCOC)C(=O)Nc3cccc(c3)C#N

Chemical ID:

5885434

Name [?]:

2-[(3-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(m-tolyl)-5-tert-butyl-pyrazol-3-yl]-acetamide

SMILES [?]:

Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCCOC)C(=O)Nc3cccc(c3)C#N

InChi [?]:

InChI=1/C28H34N6O3/c1-20-9-6-12-23(15-20)34-25(17-24(32-34)28(2,3)4)31-26(35)19-33(13-8-14-37-5)27(36)30-22-11-7-10-21(16-22)18-29/h6-7,9-12,15-17H,8,13-14,19H2,1-5H3,(H,30,36)(H,31,35)

InChi Info:

AuxInfo=1/1/N:1,14,15,16,26,4,32,23,3,33,31,5,22,24,7,35,10,36,20,2,34,30,6,11,9,18,27,13,37,29,17,12,21,8,19,28,25/E:(2,3,4)/rA:37nCCCCCCCNCCCNCCCCNCOCNCCCOCCONCCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s11;s13;s13;s13;s9;s17;d18;s18;s20;s21;s22;s23;s24;s25;s21;d27;s27;s29;s30;d31;s32;d33;d30s34;s34;t36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₄N₆O₃
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	14.4129
Area:	819.38
Solvation:	-6.07156
Coulombic:	-67.0438

Bond Count [?]

All:	39
Single:	28
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	502.608
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.65
LogP (Chemaxon):	4.77

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