[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-isoquinolin-1-ylmethanone

C23H21F3N6O — CID 166035010

About [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-isoquinolin-1-ylmethanone

[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-isoquinolin-1-ylmethanone (PubChem CID 166035010) has the molecular formula C23H21F3N6O and a molecular weight of 454.46 g/mol. Its IUPAC name is [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-isoquinolin-1-ylmethanone.

Molecular Properties

• Compound Name: [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-isoquinolin-1-ylmethanone
• PubChem CID: 166035010
• Molecular Formula: C23H21F3N6O
• Molecular Weight: 454.46 g/mol
• Exact Mass: 454.17
• IUPAC Name: [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-isoquinolin-1-ylmethanone
• SMILES: C[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)nn3C)c2CCN1C(=O)c1nccc2ccccc12
• InChI: InChI=1S/C23H21F3N6O/c1-13-19-16(21(31(3)29-19)17-12-18(23(24,25)26)28-30(17)2)9-11-32(13)22(33)20-15-7-5-4-6-14(15)8-10-27-20/h4-8,10,12-13H,9,11H2,1-3H3/t13-/m0/s1
• InChIKey: YKLRYKUZSOKQOX-ZDUSSCGKSA-N
• XLogP: 4.15
• TPSA: 68.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.46
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-isoquinolin-1-ylmethanone?

The IUPAC name of [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-isoquinolin-1-ylmethanone (CID 166035010) is [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-isoquinolin-1-ylmethanone.

What is the SMILES notation for [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-isoquinolin-1-ylmethanone?

The canonical SMILES for [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-isoquinolin-1-ylmethanone is C[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)nn3C)c2CCN1C(=O)c1nccc2ccccc12.

What is the InChIKey of [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-isoquinolin-1-ylmethanone?

The InChIKey is YKLRYKUZSOKQOX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H21F3N6O/c1-13-19-16(21(31(3)29-19)17-12-18(23(24,25)26)28-30(17)2)9-11-32(13)22(33)20-15-7-5-4-6-14(15)8-10-27-20/h4-8,10,12-13H,9,11H2,1-3H3/t13-/m0/s1.

What are the key properties of [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-isoquinolin-1-ylmethanone?

[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-isoquinolin-1-ylmethanone has a molecular weight of 454.46 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-isoquinolin-1-ylmethanone is sourced from PubChem (CID 166035010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).