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

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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).