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

C17H18F2N6O2 — CID 139482213

IUPAC[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(1,2-oxazol-5-yl)methanone
SMILESC[C@@H]1CCCN(C(=O)c2ccno2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C17H18F2N6O2/c1-10-3-2-6-24(16(26)14-4-5-22-27-14)8-11(10)13-7-12(15(18)19)23-17-20-9-21-25(13)17/h4-5,7,9-11,15H,2-3,6,8H2,1H3/t10-,11-/m1/s1
InChIKeyHUAORDJUMNLGQE-GHMZBOCLSA-N
MW376.37 g/mol
LogP2.71
Rot. Bonds3

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

[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(1,2-oxazol-5-yl)methanone (PubChem CID 139482213) has the molecular formula C17H18F2N6O2 and a molecular weight of 376.37 g/mol. Its IUPAC name is [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(1,2-oxazol-5-yl)methanone
PubChem CID139482213
Molecular FormulaC17H18F2N6O2
Molecular Weight376.37 g/mol
Exact Mass376.15
IUPAC Name[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(1,2-oxazol-5-yl)methanone
SMILESC[C@@H]1CCCN(C(=O)c2ccno2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C17H18F2N6O2/c1-10-3-2-6-24(16(26)14-4-5-22-27-14)8-11(10)13-7-12(15(18)19)23-17-20-9-21-25(13)17/h4-5,7,9-11,15H,2-3,6,8H2,1H3/t10-,11-/m1/s1
InChIKeyHUAORDJUMNLGQE-GHMZBOCLSA-N
XLogP2.71
TPSA89.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-methylazepan-1-yl]-(1,2-oxazol-5-yl)methanone?
The IUPAC name of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(1,2-oxazol-5-yl)methanone (CID 139482213) is [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(1,2-oxazol-5-yl)methanone?
The canonical SMILES for [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(1,2-oxazol-5-yl)methanone is C[C@@H]1CCCN(C(=O)c2ccno2)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-methylazepan-1-yl]-(1,2-oxazol-5-yl)methanone?
The InChIKey is HUAORDJUMNLGQE-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H18F2N6O2/c1-10-3-2-6-24(16(26)14-4-5-22-27-14)8-11(10)13-7-12(15(18)19)23-17-20-9-21-25(13)17/h4-5,7,9-11,15H,2-3,6,8H2,1H3/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-methylazepan-1-yl]-(1,2-oxazol-5-yl)methanone?
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(1,2-oxazol-5-yl)methanone has a molecular weight of 376.37 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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-methylazepan-1-yl]-(1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 139482213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).