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

C18H19F2N7O2 — CID 139481971

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

[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone (PubChem CID 139481971) has the molecular formula C18H19F2N7O2 and a molecular weight of 403.39 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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone
• PubChem CID: 139481971
• Molecular Formula: C18H19F2N7O2
• Molecular Weight: 403.39 g/mol
• Exact Mass: 403.16
• IUPAC Name: [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone
• SMILES: C[C@@H]1CCN(C(=O)c2cc3n(n2)CCO3)C[C@H]1c1cc(C(F)F)nc2ncnn12
• InChI: InChI=1S/C18H19F2N7O2/c1-10-2-3-25(17(28)13-7-15-26(24-13)4-5-29-15)8-11(10)14-6-12(16(19)20)23-18-21-9-22-27(14)18/h6-7,9-11,16H,2-5,8H2,1H3/t10-,11-/m1/s1
• InChIKey: SHWKZAQGRXOUAZ-GHMZBOCLSA-N
• XLogP: 1.92
• TPSA: 90.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.39
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone (CID 139481971) is [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone is C[C@@H]1CCN(C(=O)c2cc3n(n2)CCO3)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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone?

The InChIKey is SHWKZAQGRXOUAZ-GHMZBOCLSA-N. The full InChI is InChI=1S/C18H19F2N7O2/c1-10-2-3-25(17(28)13-7-15-26(24-13)4-5-29-15)8-11(10)14-6-12(16(19)20)23-18-21-9-22-27(14)18/h6-7,9-11,16H,2-5,8H2,1H3/t10-,11-/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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone?

[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone has a molecular weight of 403.39 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 8 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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone is sourced from PubChem (CID 139481971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).