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

C18H21F2N7O — CID 139482804

IUPAC[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)cc1C(=O)N1CC[C@@H](C)[C@H](c2cc(C(F)F)nc3ncnn23)C1
InChIInChI=1S/C18H21F2N7O/c1-10-4-5-26(17(28)13-7-25(3)24-11(13)2)8-12(10)15-6-14(16(19)20)23-18-21-9-22-27(15)18/h6-7,9-10,12,16H,4-5,8H2,1-3H3/t10-,12-/m1/s1
InChIKeyQWZJOFNRHIANNK-ZYHUDNBSSA-N
MW389.41 g/mol
LogP2.37
Rot. Bonds3

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

[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone (PubChem CID 139482804) has the molecular formula C18H21F2N7O and a molecular weight of 389.41 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]-(1,3-dimethylpyrazol-4-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]-(1,3-dimethylpyrazol-4-yl)methanone
PubChem CID139482804
Molecular FormulaC18H21F2N7O
Molecular Weight389.41 g/mol
Exact Mass389.18
IUPAC Name[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)cc1C(=O)N1CC[C@@H](C)[C@H](c2cc(C(F)F)nc3ncnn23)C1
InChIInChI=1S/C18H21F2N7O/c1-10-4-5-26(17(28)13-7-25(3)24-11(13)2)8-12(10)15-6-14(16(19)20)23-18-21-9-22-27(15)18/h6-7,9-10,12,16H,4-5,8H2,1-3H3/t10-,12-/m1/s1
InChIKeyQWZJOFNRHIANNK-ZYHUDNBSSA-N
XLogP2.37
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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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]-(1,3-dimethylpyrazol-4-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]-(1,3-dimethylpyrazol-4-yl)methanone (CID 139482804) is [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1,3-dimethylpyrazol-4-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]-(1,3-dimethylpyrazol-4-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]-(1,3-dimethylpyrazol-4-yl)methanone is Cc1nn(C)cc1C(=O)N1CC[C@@H](C)[C@H](c2cc(C(F)F)nc3ncnn23)C1.
What is the InChIKey of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The InChIKey is QWZJOFNRHIANNK-ZYHUDNBSSA-N. The full InChI is InChI=1S/C18H21F2N7O/c1-10-4-5-26(17(28)13-7-25(3)24-11(13)2)8-12(10)15-6-14(16(19)20)23-18-21-9-22-27(15)18/h6-7,9-10,12,16H,4-5,8H2,1-3H3/t10-,12-/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]-(1,3-dimethylpyrazol-4-yl)methanone?
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone has a molecular weight of 389.41 g/mol, XLogP of 2.37, 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]-(1,3-dimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 139482804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).