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Chemical ID: 5982353

COc1ccc(cc1)c2cc(n(n2)c3ccc(cc3)F)C(=O)N(CCC#N)Cc4cccnc4

Chemical ID:

5982353

Name [?]:

N-(2-cyanoethyl)-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-(3-pyridylmethyl)pyrazole-3-carboxamide

SMILES [?]:

COc1ccc(cc1)c2cc(n(n2)c3ccc(cc3)F)C(=O)N(CCC#N)Cc4cccnc4

InChi [?]:

InChI=1/C26H22FN5O2/c1-34-23-11-5-20(6-12-23)24-16-25(32(30-24)22-9-7-21(27)8-10-22)26(33)31(15-3-13-28)18-19-4-2-14-29-17-19/h2,4-12,14,16-17H,3,15,18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,31,25,30,5,7,16,18,15,19,4,8,26,32,24,10,34,28,29,6,17,14,3,9,11,21,20,27,33,13,23,12,22,2/E:(5,6)(7,8)(9,10)(11,12)/rA:34nCOCCCCCCCCCNNCCCCCCFCONCCCNCCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s17;s11;d21;s21;s23;s24;s25;t26;s23;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₂FN₅O₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2671
Area:	666.796
Solvation:	-6.40279
Coulombic:	-40.1871

Bond Count [?]

All:	37
Single:	24
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	455.484
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.77
LogP (Chemaxon):	3.41

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value