2-(5-chloro-2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

C18H17ClF3N5S — CID 171788171

IUPAC2-(5-chloro-2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCSc1ccc(Cl)cc1Nc1nc(N2CCNCC2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C18H17ClF3N5S/c1-28-15-3-2-11(19)8-14(15)25-17-12(10-23)13(18(20,21)22)9-16(26-17)27-6-4-24-5-7-27/h2-3,8-9,24H,4-7H2,1H3,(H,25,26)
InChIKeyBHTOXKYJHLVTJX-UHFFFAOYSA-N
MW427.88 g/mol
LogP4.50
Rot. Bonds4

About 2-(5-chloro-2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-(5-chloro-2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 171788171) has the molecular formula C18H17ClF3N5S and a molecular weight of 427.88 g/mol. Its IUPAC name is 2-(5-chloro-2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(5-chloro-2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID171788171
Molecular FormulaC18H17ClF3N5S
Molecular Weight427.88 g/mol
Exact Mass427.08
IUPAC Name2-(5-chloro-2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCSc1ccc(Cl)cc1Nc1nc(N2CCNCC2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C18H17ClF3N5S/c1-28-15-3-2-11(19)8-14(15)25-17-12(10-23)13(18(20,21)22)9-16(26-17)27-6-4-24-5-7-27/h2-3,8-9,24H,4-7H2,1H3,(H,25,26)
InChIKeyBHTOXKYJHLVTJX-UHFFFAOYSA-N
XLogP4.50
TPSA63.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.88
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-chloro-2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 171788204
2-Amino-6-({3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}sulfanyl)-4-propylpyridine-3,5-dicarbonitrile
CID 4272581
2-(2-Methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 171788184
2-(2-Methylsulfanylanilino)-6-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 171788186
6-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 171788221
6-(Methylamino)-2-(2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 171788240
6-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-methylsulfanylanilino)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 174301738
4-[4-[6-chloro-4-(difluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-pent-4-enylaniline
CID 168204102
4-[4-[6-Chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;methanamine
CID 169172383
4-[4-[6-Chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;cyanamide
CID 169172481
4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;4-N-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-2-yl]pent-4-ene-1,3,4-triamine
CID 169172484
4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-methylaniline
CID 169172500

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(5-chloro-2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 171788171) is 2-(5-chloro-2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(5-chloro-2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(5-chloro-2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is CSc1ccc(Cl)cc1Nc1nc(N2CCNCC2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-(5-chloro-2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is BHTOXKYJHLVTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N5S/c1-28-15-3-2-11(19)8-14(15)25-17-12(10-23)13(18(20,21)22)9-16(26-17)27-6-4-24-5-7-27/h2-3,8-9,24H,4-7H2,1H3,(H,25,26).
What are the key properties of 2-(5-chloro-2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-(5-chloro-2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 427.88 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 171788171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).