2-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile

C18H17F2N7 — CID 146369758

IUPAC2-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(N2CCC[C@H](c3cc(C(F)F)nc4ncnn34)C2)n1
InChIInChI=1S/C18H17F2N7/c1-11-4-5-12(8-21)17(24-11)26-6-2-3-13(9-26)15-7-14(16(19)20)25-18-22-10-23-27(15)18/h4-5,7,10,13,16H,2-3,6,9H2,1H3/t13-/m0/s1
InChIKeyBIYQESUFFFRBTM-ZDUSSCGKSA-N
MW369.38 g/mol
LogP3.02
Rot. Bonds3

About 2-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile

2-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile (PubChem CID 146369758) has the molecular formula C18H17F2N7 and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile
PubChem CID146369758
Molecular FormulaC18H17F2N7
Molecular Weight369.38 g/mol
Exact Mass369.15
IUPAC Name2-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(N2CCC[C@H](c3cc(C(F)F)nc4ncnn34)C2)n1
InChIInChI=1S/C18H17F2N7/c1-11-4-5-12(8-21)17(24-11)26-6-2-3-13(9-26)15-7-14(16(19)20)25-18-22-10-23-27(15)18/h4-5,7,10,13,16H,2-3,6,9H2,1H3/t13-/m0/s1
InChIKeyBIYQESUFFFRBTM-ZDUSSCGKSA-N
XLogP3.02
TPSA83.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]pyridine-4-carbonitrile
CID 146369759
5-(difluoromethyl)-7-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 146369790
6-methyl-2-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
CID 125141410
[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(5,6-dimethyl-3-pyridinyl)methanone
CID 142340945
[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482251
5-(difluoromethyl)-7-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 142341231
[(4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-fluoro-6-methyl-2-pyridinyl)methanone
CID 155441328
2-[3-(methoxymethyl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
CID 113343675
5-(difluoromethyl)-7-[(3S,4R)-1-[1-(2,6-dimethyl-4-pyridinyl)ethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 142341137
2-[3-(difluoromethyl)azetidin-1-yl]-6-methylpyridine-3-carbonitrile
CID 171994335
6-methyl-2-(4-methylsulfanylazepan-1-yl)pyridine-3-carbonitrile
CID 114237200
4-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]quinoline
CID 146369808

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile (CID 146369758) is 2-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile is Cc1ccc(C#N)c(N2CCC[C@H](c3cc(C(F)F)nc4ncnn34)C2)n1.
What is the InChIKey of 2-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile?
The InChIKey is BIYQESUFFFRBTM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17F2N7/c1-11-4-5-12(8-21)17(24-11)26-6-2-3-13(9-26)15-7-14(16(19)20)25-18-22-10-23-27(15)18/h4-5,7,10,13,16H,2-3,6,9H2,1H3/t13-/m0/s1.
What are the key properties of 2-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile?
2-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile has a molecular weight of 369.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 146369758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).