(6-amino-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone

C18H19F2N7O — CID 139482712

IUPAC(6-amino-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCN(C(=O)c2cccc(N)n2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C18H19F2N7O/c1-10-5-6-26(17(28)12-3-2-4-15(21)24-12)8-11(10)14-7-13(16(19)20)25-18-22-9-23-27(14)18/h2-4,7,9-11,16H,5-6,8H2,1H3,(H2,21,24)/t10-,11-/m1/s1
InChIKeyLWRJHYGOHBACEQ-GHMZBOCLSA-N
MW387.39 g/mol
LogP2.30
Rot. Bonds3

About (6-amino-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone

(6-amino-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone (PubChem CID 139482712) has the molecular formula C18H19F2N7O and a molecular weight of 387.39 g/mol. Its IUPAC name is (6-amino-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-amino-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
PubChem CID139482712
Molecular FormulaC18H19F2N7O
Molecular Weight387.39 g/mol
Exact Mass387.16
IUPAC Name(6-amino-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCN(C(=O)c2cccc(N)n2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C18H19F2N7O/c1-10-5-6-26(17(28)12-3-2-4-15(21)24-12)8-11(10)14-7-13(16(19)20)25-18-22-9-23-27(14)18/h2-4,7,9-11,16H,5-6,8H2,1H3,(H2,21,24)/t10-,11-/m1/s1
InChIKeyLWRJHYGOHBACEQ-GHMZBOCLSA-N
XLogP2.30
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(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
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-naphthalen-2-ylmethanone
CID 139482035
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(5-methoxy-2-pyridinyl)methanone
CID 139482173
3-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carbonyl]-1H-pyridazin-6-one
CID 139482374
(3,4-dicyclopropylphenyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482369
[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 152934536
(4-chloro-3,5-dimethylphenyl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 142340944
[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
[(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
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 139481957
[(3S,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 142341049

Frequently Asked Questions

What is the IUPAC name of (6-amino-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?
The IUPAC name of (6-amino-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone (CID 139482712) is (6-amino-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (6-amino-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for (6-amino-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone is C[C@@H]1CCN(C(=O)c2cccc(N)n2)C[C@H]1c1cc(C(F)F)nc2ncnn12.
What is the InChIKey of (6-amino-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?
The InChIKey is LWRJHYGOHBACEQ-GHMZBOCLSA-N. The full InChI is InChI=1S/C18H19F2N7O/c1-10-5-6-26(17(28)12-3-2-4-15(21)24-12)8-11(10)14-7-13(16(19)20)25-18-22-9-23-27(14)18/h2-4,7,9-11,16H,5-6,8H2,1H3,(H2,21,24)/t10-,11-/m1/s1.
What are the key properties of (6-amino-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?
(6-amino-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone has a molecular weight of 387.39 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 139482712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).