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

C16H17F2N7O — CID 139481989

IUPAC[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1H-imidazol-2-yl)methanone
SMILESC[C@@H]1CCN(C(=O)c2ncc[nH]2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C16H17F2N7O/c1-9-2-5-24(15(26)14-19-3-4-20-14)7-10(9)12-6-11(13(17)18)23-16-21-8-22-25(12)16/h3-4,6,8-10,13H,2,5,7H2,1H3,(H,19,20)/t9-,10-/m1/s1
InChIKeyCVBYZHTWADMOCS-NXEZZACHSA-N
MW361.36 g/mol
LogP2.05
Rot. Bonds3

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

[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1H-imidazol-2-yl)methanone (PubChem CID 139481989) has the molecular formula C16H17F2N7O and a molecular weight of 361.36 g/mol. Its IUPAC name is [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1H-imidazol-2-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1H-imidazol-2-yl)methanone
PubChem CID139481989
Molecular FormulaC16H17F2N7O
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC Name[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1H-imidazol-2-yl)methanone
SMILESC[C@@H]1CCN(C(=O)c2ncc[nH]2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C16H17F2N7O/c1-9-2-5-24(15(26)14-19-3-4-20-14)7-10(9)12-6-11(13(17)18)23-16-21-8-22-25(12)16/h3-4,6,8-10,13H,2,5,7H2,1H3,(H,19,20)/t9-,10-/m1/s1
InChIKeyCVBYZHTWADMOCS-NXEZZACHSA-N
XLogP2.05
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1H-imidazol-2-yl)methanone?
The IUPAC name of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1H-imidazol-2-yl)methanone (CID 139481989) is [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1H-imidazol-2-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1H-imidazol-2-yl)methanone?
The canonical SMILES for [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1H-imidazol-2-yl)methanone is C[C@@H]1CCN(C(=O)c2ncc[nH]2)C[C@H]1c1cc(C(F)F)nc2ncnn12.
What is the InChIKey of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1H-imidazol-2-yl)methanone?
The InChIKey is CVBYZHTWADMOCS-NXEZZACHSA-N. The full InChI is InChI=1S/C16H17F2N7O/c1-9-2-5-24(15(26)14-19-3-4-20-14)7-10(9)12-6-11(13(17)18)23-16-21-8-22-25(12)16/h3-4,6,8-10,13H,2,5,7H2,1H3,(H,19,20)/t9-,10-/m1/s1.
What are the key properties of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1H-imidazol-2-yl)methanone?
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1H-imidazol-2-yl)methanone has a molecular weight of 361.36 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1H-imidazol-2-yl)methanone is sourced from PubChem (CID 139481989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).