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Chemical ID: 5882517

CCN(CC(=O)Nc1cc(nn1c2ccc(cc2)OC)C(C)(C)C)C(=O)C(c3ccccc3)Cl

Chemical ID:

5882517

Name [?]:

2-[(2-chloro-2-phenyl-acetyl)-ethyl-amino]-N-[2-(4-methoxyphenyl)-5-tert-butyl-pyrazol-3-yl]-acetamide

SMILES [?]:

CCN(CC(=O)Nc1cc(nn1c2ccc(cc2)OC)C(C)(C)C)C(=O)C(c3ccccc3)Cl

InChi [?]:

InChI=1/C26H31ClN4O3/c1-6-30(25(33)24(27)18-10-8-7-9-11-18)17-23(32)28-22-16-21(26(2,3)4)29-31(22)19-12-14-20(34-5)15-13-19/h7-16,24H,6,17H2,1-5H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,22,23,24,20,2,31,30,32,29,33,14,18,15,17,9,4,28,13,16,10,8,5,27,25,21,34,7,11,3,12,6,26,19/E:(2,3,4)(8,9)(10,11)(12,13)(14,15)/rA:34cCCNCCONCCCNNCCCCCCOCCCCCCOCCCCCCCCl/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s10;s21;s21;s21;s3;d25;s25;s27;s28;d29;s30;d31;d28s32;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁ClN₄O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	12.6685
Area:	741.007
Solvation:	-5.85672
Coulombic:	-50.7099

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	483.002
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.18
LogP (Chemaxon):	5.12

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