[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[3-(1-fluorocyclopropyl)-1-methylpyrazol-4-yl]methanone

C22H21F4N5O — CID 146456542

About [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[3-(1-fluorocyclopropyl)-1-methylpyrazol-4-yl]methanone

[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[3-(1-fluorocyclopropyl)-1-methylpyrazol-4-yl]methanone (PubChem CID 146456542) has the molecular formula C22H21F4N5O and a molecular weight of 447.44 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]-[3-(1-fluorocyclopropyl)-1-methylpyrazol-4-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]-[3-(1-fluorocyclopropyl)-1-methylpyrazol-4-yl]methanone
• PubChem CID: 146456542
• Molecular Formula: C22H21F4N5O
• Molecular Weight: 447.44 g/mol
• Exact Mass: 447.17
• IUPAC Name: [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[3-(1-fluorocyclopropyl)-1-methylpyrazol-4-yl]methanone
• SMILES: C[C@H]1c2nn(C)c(-c3cc(F)c(F)c(F)c3)c2CCN1C(=O)c1cn(C)nc1C1(F)CC1
• InChI: InChI=1S/C22H21F4N5O/c1-11-18-13(19(30(3)27-18)12-8-15(23)17(25)16(24)9-12)4-7-31(11)21(32)14-10-29(2)28-20(14)22(26)5-6-22/h8-11H,4-7H2,1-3H3/t11-/m0/s1
• InChIKey: IKMKQODOLSZXOZ-NSHDSACASA-N
• XLogP: 3.96
• TPSA: 55.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.44
LogP ≤ 5	3.96
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]-[3-(1-fluorocyclopropyl)-1-methylpyrazol-4-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]-[3-(1-fluorocyclopropyl)-1-methylpyrazol-4-yl]methanone (CID 146456542) is [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[3-(1-fluorocyclopropyl)-1-methylpyrazol-4-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]-[3-(1-fluorocyclopropyl)-1-methylpyrazol-4-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]-[3-(1-fluorocyclopropyl)-1-methylpyrazol-4-yl]methanone is C[C@H]1c2nn(C)c(-c3cc(F)c(F)c(F)c3)c2CCN1C(=O)c1cn(C)nc1C1(F)CC1.

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]-[3-(1-fluorocyclopropyl)-1-methylpyrazol-4-yl]methanone?

The InChIKey is IKMKQODOLSZXOZ-NSHDSACASA-N. The full InChI is InChI=1S/C22H21F4N5O/c1-11-18-13(19(30(3)27-18)12-8-15(23)17(25)16(24)9-12)4-7-31(11)21(32)14-10-29(2)28-20(14)22(26)5-6-22/h8-11H,4-7H2,1-3H3/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]-[3-(1-fluorocyclopropyl)-1-methylpyrazol-4-yl]methanone?

[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[3-(1-fluorocyclopropyl)-1-methylpyrazol-4-yl]methanone has a molecular weight of 447.44 g/mol, XLogP of 3.96, 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]-[3-(1-fluorocyclopropyl)-1-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 146456542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).