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

C16H16F2N6O2 — CID 139482214

IUPAC[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1,2-oxazol-5-yl)methanone
SMILESC[C@@H]1CCN(C(=O)c2ccno2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C16H16F2N6O2/c1-9-3-5-23(15(25)13-2-4-21-26-13)7-10(9)12-6-11(14(17)18)22-16-19-8-20-24(12)16/h2,4,6,8-10,14H,3,5,7H2,1H3/t9-,10-/m1/s1
InChIKeyCKNDNILIVPMNCJ-NXEZZACHSA-N
MW362.34 g/mol
LogP2.32
Rot. Bonds3

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

[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1,2-oxazol-5-yl)methanone (PubChem CID 139482214) has the molecular formula C16H16F2N6O2 and a molecular weight of 362.34 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]-(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-methylpiperidin-1-yl]-(1,2-oxazol-5-yl)methanone
PubChem CID139482214
Molecular FormulaC16H16F2N6O2
Molecular Weight362.34 g/mol
Exact Mass362.13
IUPAC Name[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1,2-oxazol-5-yl)methanone
SMILESC[C@@H]1CCN(C(=O)c2ccno2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C16H16F2N6O2/c1-9-3-5-23(15(25)13-2-4-21-26-13)7-10(9)12-6-11(14(17)18)22-16-19-8-20-24(12)16/h2,4,6,8-10,14H,3,5,7H2,1H3/t9-,10-/m1/s1
InChIKeyCKNDNILIVPMNCJ-NXEZZACHSA-N
XLogP2.32
TPSA89.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 52.32
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-methylpiperidin-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-methylpiperidin-1-yl]-(1,2-oxazol-5-yl)methanone (CID 139482214) is [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-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-methylpiperidin-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-methylpiperidin-1-yl]-(1,2-oxazol-5-yl)methanone is C[C@@H]1CCN(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-methylpiperidin-1-yl]-(1,2-oxazol-5-yl)methanone?
The InChIKey is CKNDNILIVPMNCJ-NXEZZACHSA-N. The full InChI is InChI=1S/C16H16F2N6O2/c1-9-3-5-23(15(25)13-2-4-21-26-13)7-10(9)12-6-11(14(17)18)22-16-19-8-20-24(12)16/h2,4,6,8-10,14H,3,5,7H2,1H3/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]-(1,2-oxazol-5-yl)methanone?
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1,2-oxazol-5-yl)methanone has a molecular weight of 362.34 g/mol, XLogP of 2.32, 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-methylpiperidin-1-yl]-(1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 139482214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).