5-(difluoromethyl)-7-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

C17H17F3N6 — CID 142341231

IUPAC5-(difluoromethyl)-7-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC[C@@H]1CCN(c2ccc(F)cn2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C17H17F3N6/c1-10-4-5-25(15-3-2-11(18)7-21-15)8-12(10)14-6-13(16(19)20)24-17-22-9-23-26(14)17/h2-3,6-7,9-10,12,16H,4-5,8H2,1H3/t10-,12-/m1/s1
InChIKeyRYJVVNBPFDOBJA-ZYHUDNBSSA-N
MW362.36 g/mol
LogP3.23
Rot. Bonds3

About 5-(difluoromethyl)-7-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

5-(difluoromethyl)-7-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 142341231) has the molecular formula C17H17F3N6 and a molecular weight of 362.36 g/mol. Its IUPAC name is 5-(difluoromethyl)-7-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(difluoromethyl)-7-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID142341231
Molecular FormulaC17H17F3N6
Molecular Weight362.36 g/mol
Exact Mass362.15
IUPAC Name5-(difluoromethyl)-7-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC[C@@H]1CCN(c2ccc(F)cn2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C17H17F3N6/c1-10-4-5-25(15-3-2-11(18)7-21-15)8-12(10)14-6-13(16(19)20)24-17-22-9-23-26(14)17/h2-3,6-7,9-10,12,16H,4-5,8H2,1H3/t10-,12-/m1/s1
InChIKeyRYJVVNBPFDOBJA-ZYHUDNBSSA-N
XLogP3.23
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-N,N-dipropylpyridin-4-amine
CID 147383728
4-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]quinoline
CID 146369808
5-(1-fluoroethyl)-7-[(3S,4R)-4-methyl-1-(4-piperidin-1-yl-2-pyridinyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 155372777
[(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
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
5-(difluoromethyl)-7-[(3S,4R)-1-[(1R)-2-fluoro-1-phenylethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 146397759
5-(difluoromethyl)-7-[(3R,4S)-4-methyl-1-(oxan-4-ylmethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 146397685
5-(difluoromethyl)-7-[(3S,4R)-4-methyl-1-[(1R)-2,2,2-trifluoro-1-phenylethyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 153452872
[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
N-[(Z)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-[(6Z)-6-ethylidene-3-fluorocyclohexa-2,4-dien-1-ylidene]methyl]methanimine
CID 146369753
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 139482410
(5-bromo-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482339

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-7-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(difluoromethyl)-7-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 142341231) is 5-(difluoromethyl)-7-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(difluoromethyl)-7-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(difluoromethyl)-7-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is C[C@@H]1CCN(c2ccc(F)cn2)C[C@H]1c1cc(C(F)F)nc2ncnn12.
What is the InChIKey of 5-(difluoromethyl)-7-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is RYJVVNBPFDOBJA-ZYHUDNBSSA-N. The full InChI is InChI=1S/C17H17F3N6/c1-10-4-5-25(15-3-2-11(18)7-21-15)8-12(10)14-6-13(16(19)20)24-17-22-9-23-26(14)17/h2-3,6-7,9-10,12,16H,4-5,8H2,1H3/t10-,12-/m1/s1.
What are the key properties of 5-(difluoromethyl)-7-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(difluoromethyl)-7-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 362.36 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-7-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 142341231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).