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

C25H25F3N6O2 — CID 166034900

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

[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(7-methoxy-2-methylquinolin-5-yl)methanone (PubChem CID 166034900) has the molecular formula C25H25F3N6O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(7-methoxy-2-methylquinolin-5-yl)methanone.

Molecular Properties

• Compound Name: [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(7-methoxy-2-methylquinolin-5-yl)methanone
• PubChem CID: 166034900
• Molecular Formula: C25H25F3N6O2
• Molecular Weight: 498.51 g/mol
• Exact Mass: 498.20
• IUPAC Name: [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(7-methoxy-2-methylquinolin-5-yl)methanone
• SMILES: COc1cc(C(=O)N2CCc3c(nn(C)c3-c3cc(C(F)(F)F)n(C)n3)[C@@H]2C)c2ccc(C)nc2c1
• InChI: InChI=1S/C25H25F3N6O2/c1-13-6-7-16-18(10-15(36-5)11-19(16)29-13)24(35)34-9-8-17-22(14(34)2)31-33(4)23(17)20-12-21(25(26,27)28)32(3)30-20/h6-7,10-12,14H,8-9H2,1-5H3/t14-/m0/s1
• InChIKey: UCLKABKAZTVMAP-AWEZNQCLSA-N
• XLogP: 4.46
• TPSA: 78.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.51
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(7-methoxy-2-methylquinolin-5-yl)methanone (CID 166034900) is [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(7-methoxy-2-methylquinolin-5-yl)methanone.

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

The canonical SMILES for [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(7-methoxy-2-methylquinolin-5-yl)methanone is COc1cc(C(=O)N2CCc3c(nn(C)c3-c3cc(C(F)(F)F)n(C)n3)[C@@H]2C)c2ccc(C)nc2c1.

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

The InChIKey is UCLKABKAZTVMAP-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H25F3N6O2/c1-13-6-7-16-18(10-15(36-5)11-19(16)29-13)24(35)34-9-8-17-22(14(34)2)31-33(4)23(17)20-12-21(25(26,27)28)32(3)30-20/h6-7,10-12,14H,8-9H2,1-5H3/t14-/m0/s1.

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

[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(7-methoxy-2-methylquinolin-5-yl)methanone has a molecular weight of 498.51 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(7-methoxy-2-methylquinolin-5-yl)methanone is sourced from PubChem (CID 166034900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).