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Chemical ID: 6149539

CC1=C(C(n2c(nc(n2)c3cccs3)N1)c4ccc(cc4)C#N)C(=O)Nc5ccc(cc5)F

Chemical ID:

6149539

Name [?]:

2-(4-cyanophenyl)-N-(4-fluorophenyl)-4-methyl-8-(2-thienyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene-3-carboxamide

SMILES [?]:

CC1=C(C(n2c(nc(n2)c3cccs3)N1)c4ccc(cc4)C#N)C(=O)Nc5ccc(cc5)F

InChi [?]:

InChI=1/C24H17FN6OS/c1-14-20(23(32)28-18-10-8-17(25)9-11-18)21(16-6-4-15(13-26)5-7-16)31-24(27-14)29-22(30-31)19-3-2-12-33-19/h2-12,21H,1H3,(H,28,32)(H,27,29,30)

InChi Info:

AuxInfo=1/1/N:1,12,11,18,20,17,21,29,31,28,32,13,22,2,19,16,30,27,10,3,4,8,24,6,33,23,15,26,7,9,5,25,14/E:(4,5)(6,7)(8,9)(10,11)/rA:33cCCCCNCNCNCCCCSNCCCCCCCNCONCCCCCCF/rB:s1;d2;s3;s4;s5;d6;s7;s5d8;s8;d10;s11;d12;s10s13;s2s6;s4;s16;d17;s18;d19;d16s20;s19;t22;s3;d24;s24;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₇FN₆OS
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	12.5906
Area:	664.715
Solvation:	-4.02727
Coulombic:	-54.2894

Bond Count [?]

All:	37
Single:	24
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	456.496
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.03
LogP (Chemaxon):	3.95

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

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Chemical Mix	Source	External ID	Descriptor	Value