2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one

C28H33F4N5O — CID 172637056

About 2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one

2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one (PubChem CID 172637056) has the molecular formula C28H33F4N5O and a molecular weight of 531.60 g/mol. Its IUPAC name is 2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one
• PubChem CID: 172637056
• Molecular Formula: C28H33F4N5O
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.26
• IUPAC Name: 2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one
• SMILES: CC#CCn1cc2c(n1)c(N1C[C@@H](CC)N([C@H](C)c3ccc(F)cc3C(F)(F)F)C[C@@H]1CC)cc(=O)n2C
• InChI: InChI=1S/C28H33F4N5O/c1-6-9-12-35-17-25-27(33-35)24(14-26(38)34(25)5)37-16-20(7-2)36(15-21(37)8-3)18(4)22-11-10-19(29)13-23(22)28(30,31)32/h10-11,13-14,17-18,20-21H,7-8,12,15-16H2,1-5H3/t18-,20-,21+/m1/s1
• InChIKey: BVFLDCCBILRCFQ-NRSPTQNISA-N
• XLogP: 5.36
• TPSA: 46.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?

The IUPAC name of 2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one (CID 172637056) is 2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one.

What is the SMILES notation for 2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?

The canonical SMILES for 2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one is CC#CCn1cc2c(n1)c(N1C[C@@H](CC)N([C@H](C)c3ccc(F)cc3C(F)(F)F)C[C@@H]1CC)cc(=O)n2C.

What is the InChIKey of 2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?

The InChIKey is BVFLDCCBILRCFQ-NRSPTQNISA-N. The full InChI is InChI=1S/C28H33F4N5O/c1-6-9-12-35-17-25-27(33-35)24(14-26(38)34(25)5)37-16-20(7-2)36(15-21(37)8-3)18(4)22-11-10-19(29)13-23(22)28(30,31)32/h10-11,13-14,17-18,20-21H,7-8,12,15-16H2,1-5H3/t18-,20-,21+/m1/s1.

What are the key properties of 2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?

2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one has a molecular weight of 531.60 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one is sourced from PubChem (CID 172637056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).