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

C18H20F2N6O — CID 152934536

IUPAC[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrrol-3-yl)methanone
SMILESCC1CCN(C(=O)c2ccn(C)c2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C18H20F2N6O/c1-11-3-6-25(17(27)12-4-5-24(2)8-12)9-13(11)15-7-14(16(19)20)23-18-21-10-22-26(15)18/h4-5,7-8,10-11,13,16H,3,6,9H2,1-2H3/t11?,13-/m1/s1
InChIKeyULPPVSBRZUTNKZ-GLGOKHISSA-N
MW374.40 g/mol
LogP2.67
Rot. Bonds3

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

[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrrol-3-yl)methanone (PubChem CID 152934536) has the molecular formula C18H20F2N6O and a molecular weight of 374.40 g/mol. Its IUPAC name is [(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrrol-3-yl)methanone
PubChem CID152934536
Molecular FormulaC18H20F2N6O
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Name[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrrol-3-yl)methanone
SMILESCC1CCN(C(=O)c2ccn(C)c2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C18H20F2N6O/c1-11-3-6-25(17(27)12-4-5-24(2)8-12)9-13(11)15-7-14(16(19)20)23-18-21-10-22-26(15)18/h4-5,7-8,10-11,13,16H,3,6,9H2,1-2H3/t11?,13-/m1/s1
InChIKeyULPPVSBRZUTNKZ-GLGOKHISSA-N
XLogP2.67
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482251
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-naphthalen-2-ylmethanone
CID 139482035
(4-chloro-3,5-dimethylphenyl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 142340944
(3,4-dicyclopropylphenyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482369
1,3-benzoxazol-6-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482352
1,3-benzoxazol-5-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482365
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 139482410
[(4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-fluoro-6-methyl-2-pyridinyl)methanone
CID 155441328
(6-amino-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482712
(5-bromo-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482339
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(5-methoxy-2-pyridinyl)methanone
CID 139482173
3-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carbonyl]-1H-pyridazin-6-one
CID 139482374

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrrol-3-yl)methanone?
The IUPAC name of [(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrrol-3-yl)methanone (CID 152934536) is [(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrrol-3-yl)methanone.
What is the SMILES notation for [(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrrol-3-yl)methanone?
The canonical SMILES for [(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrrol-3-yl)methanone is CC1CCN(C(=O)c2ccn(C)c2)C[C@H]1c1cc(C(F)F)nc2ncnn12.
What is the InChIKey of [(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrrol-3-yl)methanone?
The InChIKey is ULPPVSBRZUTNKZ-GLGOKHISSA-N. The full InChI is InChI=1S/C18H20F2N6O/c1-11-3-6-25(17(27)12-4-5-24(2)8-12)9-13(11)15-7-14(16(19)20)23-18-21-10-22-26(15)18/h4-5,7-8,10-11,13,16H,3,6,9H2,1-2H3/t11?,13-/m1/s1.
What are the key properties of [(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrrol-3-yl)methanone?
[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrrol-3-yl)methanone has a molecular weight of 374.40 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrrol-3-yl)methanone is sourced from PubChem (CID 152934536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).