Chemical ID: 4651351

c1ccc(cc1)c2c(c(nc(c2C#N)SCC(=O)Nc3ccc(cc3)F)N)C#N
Chemical ID:
4651351
Name [?]:
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridyl)sulfanyl]-N-(4-fluorophenyl)-acetamide
SMILES [?]:
c1ccc(cc1)c2c(c(nc(c2C#N)SCC(=O)Nc3ccc(cc3)F)N)C#N
InChi [?]:
InChI=1/C21H14FN5OS/c22-14-6-8-15(9-7-14)26-18(28)12-29-21-17(11-24)19(13-4-2-1-3-5-13)16(10-23)20(25)27-21/h1-9H,12H2,(H2,25,27)(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,22,24,21,25,28,13,16,4,23,20,8,12,17,7,9,11,26,29,14,27,19,10,18,15/E:(2,3)(4,5)(6,7)(8,9)/rA:29nCCCCCCCCCNCCCNSCCONCCCCCCFNCN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s12;t13;s11;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;s9;s8;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H14FN5OS
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:10.7495
Area:619.446
Solvation:-4.73669
Coulombic:-52.6479
Bond Count [?]
All:31
Single:19
Double:10
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:403.433
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:3.96
LogP (Chemaxon):4.22

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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