[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone

C24H19F3N4OS — CID 146457779

About [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone

[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone (PubChem CID 146457779) has the molecular formula C24H19F3N4OS and a molecular weight of 468.50 g/mol. Its IUPAC name is [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone.

Molecular Properties

• Compound Name: [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
• PubChem CID: 146457779
• Molecular Formula: C24H19F3N4OS
• Molecular Weight: 468.50 g/mol
• Exact Mass: 468.12
• IUPAC Name: [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
• SMILES: C[C@H]1c2nn(C)c(-c3cc(F)c(F)c(F)c3)c2CCN1C(=O)c1ccc(-c2ccccn2)s1
• InChI: InChI=1S/C24H19F3N4OS/c1-13-22-15(23(30(2)29-22)14-11-16(25)21(27)17(26)12-14)8-10-31(13)24(32)20-7-6-19(33-20)18-5-3-4-9-28-18/h3-7,9,11-13H,8,10H2,1-2H3/t13-/m0/s1
• InChIKey: LTXUBTHXHCESDQ-ZDUSSCGKSA-N
• XLogP: 5.39
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.50
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?

The IUPAC name of [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone (CID 146457779) is [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone.

What is the SMILES notation for [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?

The canonical SMILES for [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone is C[C@H]1c2nn(C)c(-c3cc(F)c(F)c(F)c3)c2CCN1C(=O)c1ccc(-c2ccccn2)s1.

What is the InChIKey of [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?

The InChIKey is LTXUBTHXHCESDQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H19F3N4OS/c1-13-22-15(23(30(2)29-22)14-11-16(25)21(27)17(26)12-14)8-10-31(13)24(32)20-7-6-19(33-20)18-5-3-4-9-28-18/h3-7,9,11-13H,8,10H2,1-2H3/t13-/m0/s1.

What are the key properties of [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?

[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone has a molecular weight of 468.50 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone is sourced from PubChem (CID 146457779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).