5-[(2,6-dimethylpiperidin-1-yl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

C18H21F3N6O2S — CID 10203748

IUPAC5-[(2,6-dimethylpiperidin-1-yl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCC1CCCC(C)N1Nc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C18H21F3N6O2S/c1-11-5-4-6-12(2)26(11)25-17-14(9-22)16(18(19,20)21)24-27(17)15-8-7-13(10-23-15)30(3,28)29/h7-8,10-12,25H,4-6H2,1-3H3
InChIKeyFGQUBDGBPVUNMM-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.15
Rot. Bonds4

About 5-[(2,6-dimethylpiperidin-1-yl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

5-[(2,6-dimethylpiperidin-1-yl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 10203748) has the molecular formula C18H21F3N6O2S and a molecular weight of 442.47 g/mol. Its IUPAC name is 5-[(2,6-dimethylpiperidin-1-yl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2,6-dimethylpiperidin-1-yl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID10203748
Molecular FormulaC18H21F3N6O2S
Molecular Weight442.47 g/mol
Exact Mass442.14
IUPAC Name5-[(2,6-dimethylpiperidin-1-yl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCC1CCCC(C)N1Nc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C18H21F3N6O2S/c1-11-5-4-6-12(2)26(11)25-17-14(9-22)16(18(19,20)21)24-27(17)15-8-7-13(10-23-15)30(3,28)29/h7-8,10-12,25H,4-6H2,1-3H3
InChIKeyFGQUBDGBPVUNMM-UHFFFAOYSA-N
XLogP3.15
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-(azepan-1-ylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10296173
5-[(4-methylcyclohexyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 22499672
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
1-[5-(cyclohexylmethylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 22499765
[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
5-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10159556
5-(butan-2-ylamino)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile
CID 22499674
1-(5-methylsulfonyl-2-pyridinyl)-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 10135176
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

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylpiperidin-1-yl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-[(2,6-dimethylpiperidin-1-yl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 10203748) is 5-[(2,6-dimethylpiperidin-1-yl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(2,6-dimethylpiperidin-1-yl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-[(2,6-dimethylpiperidin-1-yl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is CC1CCCC(C)N1Nc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1.
What is the InChIKey of 5-[(2,6-dimethylpiperidin-1-yl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is FGQUBDGBPVUNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O2S/c1-11-5-4-6-12(2)26(11)25-17-14(9-22)16(18(19,20)21)24-27(17)15-8-7-13(10-23-15)30(3,28)29/h7-8,10-12,25H,4-6H2,1-3H3.
What are the key properties of 5-[(2,6-dimethylpiperidin-1-yl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-[(2,6-dimethylpiperidin-1-yl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 442.47 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethylpiperidin-1-yl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 10203748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).