[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[2-(trifluoromethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid

C24H18F9N3O4 — CID 146456823

About [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[2-(trifluoromethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid

[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[2-(trifluoromethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 146456823) has the molecular formula C24H18F9N3O4 and a molecular weight of 583.41 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-(trifluoromethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid.

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-(trifluoromethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 146456823
• Molecular Formula: C24H18F9N3O4
• Molecular Weight: 583.41 g/mol
• Exact Mass: 583.12
• IUPAC Name: [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[2-(trifluoromethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid
• SMILES: C[C@H]1c2nn(C)c(-c3cc(F)c(F)c(F)c3)c2CCN1C(=O)c1ccccc1OC(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H17F6N3O2.C2HF3O2/c1-11-19-14(20(30(2)29-19)12-9-15(23)18(25)16(24)10-12)7-8-31(11)21(32)13-5-3-4-6-17(13)33-22(26,27)28;3-2(4,5)1(6)7/h3-6,9-11H,7-8H2,1-2H3;(H,6,7)/t11-;/m0./s1
• InChIKey: WJHMDPKPKIUPAN-MERQFXBCSA-N
• XLogP: 5.80
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.41
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
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-(trifluoromethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid?

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-(trifluoromethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid (CID 146456823) is [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[2-(trifluoromethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid.

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-(trifluoromethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid?

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-(trifluoromethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid is C[C@H]1c2nn(C)c(-c3cc(F)c(F)c(F)c3)c2CCN1C(=O)c1ccccc1OC(F)(F)F.O=C(O)C(F)(F)F.

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-(trifluoromethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is WJHMDPKPKIUPAN-MERQFXBCSA-N. The full InChI is InChI=1S/C22H17F6N3O2.C2HF3O2/c1-11-19-14(20(30(2)29-19)12-9-15(23)18(25)16(24)10-12)7-8-31(11)21(32)13-5-3-4-6-17(13)33-22(26,27)28;3-2(4,5)1(6)7/h3-6,9-11H,7-8H2,1-2H3;(H,6,7)/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-(trifluoromethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid?

[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[2-(trifluoromethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 583.41 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 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-(trifluoromethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146456823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).