2-amino-4-cyclopropyl-6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile

C22H21FN6OS — CID 19057980

IUPAC2-amino-4-cyclopropyl-6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C#N)c1C1CC1
InChIInChI=1S/C22H21FN6OS/c23-15-3-5-16(6-4-15)28-7-9-29(10-8-28)19(30)13-31-22-18(12-25)20(14-1-2-14)17(11-24)21(26)27-22/h3-6,14H,1-2,7-10,13H2,(H2,26,27)
InChIKeyUYJBGZXZLJJPMU-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.86
Rot. Bonds5

About 2-amino-4-cyclopropyl-6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile

2-amino-4-cyclopropyl-6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile (PubChem CID 19057980) has the molecular formula C22H21FN6OS and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-amino-4-cyclopropyl-6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-cyclopropyl-6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
PubChem CID19057980
Molecular FormulaC22H21FN6OS
Molecular Weight436.52 g/mol
Exact Mass436.15
IUPAC Name2-amino-4-cyclopropyl-6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C#N)c1C1CC1
InChIInChI=1S/C22H21FN6OS/c23-15-3-5-16(6-4-15)28-7-9-29(10-8-28)19(30)13-31-22-18(12-25)20(14-1-2-14)17(11-24)21(26)27-22/h3-6,14H,1-2,7-10,13H2,(H2,26,27)
InChIKeyUYJBGZXZLJJPMU-UHFFFAOYSA-N
XLogP2.86
TPSA110.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-amino-4-cyclopropyl-6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile with MolForge

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Related Compounds

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 27630135
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 51190704
4,6-dimethyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile
CID 41432804
3,6-diamino-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 23802457
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone
CID 52999540
4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanenitrile
CID 82121619
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 17423624
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 1121259
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone
CID 20908779
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 18561781
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanylethanone
CID 50838853

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyclopropyl-6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-cyclopropyl-6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile (CID 19057980) is 2-amino-4-cyclopropyl-6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-cyclopropyl-6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-cyclopropyl-6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C#N)c1C1CC1.
What is the InChIKey of 2-amino-4-cyclopropyl-6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile?
The InChIKey is UYJBGZXZLJJPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6OS/c23-15-3-5-16(6-4-15)28-7-9-29(10-8-28)19(30)13-31-22-18(12-25)20(14-1-2-14)17(11-24)21(26)27-22/h3-6,14H,1-2,7-10,13H2,(H2,26,27).
What are the key properties of 2-amino-4-cyclopropyl-6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile?
2-amino-4-cyclopropyl-6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile has a molecular weight of 436.52 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyclopropyl-6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 19057980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).