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

C21H19F3N4O2 — CID 146457565

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

[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methoxy-4-pyridinyl)methanone (PubChem CID 146457565) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 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]-(2-methoxy-4-pyridinyl)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]-(2-methoxy-4-pyridinyl)methanone
• PubChem CID: 146457565
• Molecular Formula: C21H19F3N4O2
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.15
• IUPAC Name: [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methoxy-4-pyridinyl)methanone
• SMILES: COc1cc(C(=O)N2CCc3c(nn(C)c3-c3cc(F)c(F)c(F)c3)[C@@H]2C)ccn1
• InChI: InChI=1S/C21H19F3N4O2/c1-11-19-14(5-7-28(11)21(29)12-4-6-25-17(10-12)30-3)20(27(2)26-19)13-8-15(22)18(24)16(23)9-13/h4,6,8-11H,5,7H2,1-3H3/t11-/m0/s1
• InChIKey: GAGSVFQHYKRBOL-NSHDSACASA-N
• XLogP: 3.67
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.40
LogP ≤ 5	3.67
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]-(2-methoxy-4-pyridinyl)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]-(2-methoxy-4-pyridinyl)methanone (CID 146457565) is [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methoxy-4-pyridinyl)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]-(2-methoxy-4-pyridinyl)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]-(2-methoxy-4-pyridinyl)methanone is COc1cc(C(=O)N2CCc3c(nn(C)c3-c3cc(F)c(F)c(F)c3)[C@@H]2C)ccn1.

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]-(2-methoxy-4-pyridinyl)methanone?

The InChIKey is GAGSVFQHYKRBOL-NSHDSACASA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-11-19-14(5-7-28(11)21(29)12-4-6-25-17(10-12)30-3)20(27(2)26-19)13-8-15(22)18(24)16(23)9-13/h4,6,8-11H,5,7H2,1-3H3/t11-/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]-(2-methoxy-4-pyridinyl)methanone?

[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methoxy-4-pyridinyl)methanone has a molecular weight of 416.40 g/mol, XLogP of 3.67, 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]-(2-methoxy-4-pyridinyl)methanone is sourced from PubChem (CID 146457565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).