5-(azepan-1-ylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

C17H19F3N6O2S — CID 10296173

IUPAC5-(azepan-1-ylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2NN2CCCCCC2)nc1
InChIInChI=1S/C17H19F3N6O2S/c1-29(27,28)12-6-7-14(22-11-12)26-16(24-25-8-4-2-3-5-9-25)13(10-21)15(23-26)17(18,19)20/h6-7,11,24H,2-5,8-9H2,1H3
InChIKeyVFVIWXNLVMNKIH-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.76
Rot. Bonds4

About 5-(azepan-1-ylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

5-(azepan-1-ylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 10296173) has the molecular formula C17H19F3N6O2S and a molecular weight of 428.44 g/mol. Its IUPAC name is 5-(azepan-1-ylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(azepan-1-ylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID10296173
Molecular FormulaC17H19F3N6O2S
Molecular Weight428.44 g/mol
Exact Mass428.12
IUPAC Name5-(azepan-1-ylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2NN2CCCCCC2)nc1
InChIInChI=1S/C17H19F3N6O2S/c1-29(27,28)12-6-7-14(22-11-12)26-16(24-25-8-4-2-3-5-9-25)13(10-21)15(23-26)17(18,19)20/h6-7,11,24H,2-5,8-9H2,1H3
InChIKeyVFVIWXNLVMNKIH-UHFFFAOYSA-N
XLogP2.76
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(2,6-dimethylpiperidin-1-yl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10203748
5-[(4-methylcyclohexyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 22499672
1-[5-(cyclohexylmethylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 22499765
sodium;5-(cyclopentylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde;5-(cyclopentylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile;N-cyclopentyl-1-(5-methylsulfonyl-2-pyridinyl)-4-[(E)-phenoxyiminomethyl]-3-(trifluoromethyl)pyrazol-5-amine;hydride;O-phenylhydroxylamine
CID 172937429
5-(butan-2-ylamino)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile
CID 22499674
5-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10159556
[6-[4-cyano-5-(cyclopentylmethoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate
CID 139951431
2-methyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile
CID 10179470
2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 10135715
[6-[4-cyano-5-(2,2-dimethylpropoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate
CID 139951422
2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 151333347
1-(5-methylsulfonyl-2-pyridinyl)-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 10135176

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-(azepan-1-ylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 10296173) is 5-(azepan-1-ylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(azepan-1-ylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-(azepan-1-ylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2NN2CCCCCC2)nc1.
What is the InChIKey of 5-(azepan-1-ylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is VFVIWXNLVMNKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6O2S/c1-29(27,28)12-6-7-14(22-11-12)26-16(24-25-8-4-2-3-5-9-25)13(10-21)15(23-26)17(18,19)20/h6-7,11,24H,2-5,8-9H2,1H3.
What are the key properties of 5-(azepan-1-ylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-(azepan-1-ylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 428.44 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 10296173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).