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Chemical ID: 4607983

CC1=C(C(C(=C(N1)SCC(=O)Nc2ccc(cc2)F)C#N)c3cccnc3)C(=O)Nc4ccccc4

Chemical ID:

4607983

Name [?]:

5-cyano-6-[(4-fluorophenyl)carbamoylmethylsulfanyl]-2-methyl-N-phenyl-4-(3-pyridyl)-1,4-dihydropyridine-3-carboxamide

SMILES [?]:

CC1=C(C(C(=C(N1)SCC(=O)Nc2ccc(cc2)F)C#N)c3cccnc3)C(=O)Nc4ccccc4

InChi [?]:

InChI=1/C27H22FN5O2S/c1-17-24(26(35)33-20-7-3-2-4-8-20)25(18-6-5-13-30-15-18)22(14-29)27(31-17)36-16-23(34)32-21-11-9-19(28)10-12-21/h2-13,15,25,31H,16H2,1H3,(H,32,34)(H,33,35)

InChi Info:

AuxInfo=1/1/N:1,34,33,35,24,23,32,36,15,17,14,18,25,20,27,9,2,22,16,31,13,5,10,3,4,28,6,19,21,26,7,12,30,11,29,8/E:(3,4)(7,8)(9,10)(11,12)/rA:36cCCCCCCNSCCONCCCCCCFCNCCCCNCCONCCCCCC/rB:s1;d2;s3;s4;d5;s2s6;s6;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s5;t20;s4;s22;d23;s24;d25;d22s26;s3;d28;s28;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₂FN₅O₂S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	11.5734
Area:	720.001
Solvation:	-6.42666
Coulombic:	-62.5771

Bond Count [?]

All:	39
Single:	25
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	499.56
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	3.2
LogP (Chemaxon):	3.18

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