3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid

C34H37F2N7O4 — CID 175064105

About 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid

3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 175064105) has the molecular formula C34H37F2N7O4 and a molecular weight of 645.71 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
• PubChem CID: 175064105
• Molecular Formula: C34H37F2N7O4
• Molecular Weight: 645.71 g/mol
• Exact Mass: 645.29
• IUPAC Name: 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
• SMILES: Cn1cc(-c2cc3c(cc2C(F)F)N(c2nn(C4CCN(C(=O)OCc5ccccc5)CC4)c4c2CN(C(=O)O)CC4)CCC3)cn1
• InChI: InChI=1S/C34H37F2N7O4/c1-39-19-24(18-37-39)26-16-23-8-5-12-42(30(23)17-27(26)31(35)36)32-28-20-41(33(44)45)15-11-29(28)43(38-32)25-9-13-40(14-10-25)34(46)47-21-22-6-3-2-4-7-22/h2-4,6-7,16-19,25,31H,5,8-15,20-21H2,1H3,(H,44,45)
• InChIKey: ZJVBVVWDRASAHO-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 108.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.71
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?

The IUPAC name of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 175064105) is 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.

What is the SMILES notation for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?

The canonical SMILES for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is Cn1cc(-c2cc3c(cc2C(F)F)N(c2nn(C4CCN(C(=O)OCc5ccccc5)CC4)c4c2CN(C(=O)O)CC4)CCC3)cn1.

What is the InChIKey of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?

The InChIKey is ZJVBVVWDRASAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2N7O4/c1-39-19-24(18-37-39)26-16-23-8-5-12-42(30(23)17-27(26)31(35)36)32-28-20-41(33(44)45)15-11-29(28)43(38-32)25-9-13-40(14-10-25)34(46)47-21-22-6-3-2-4-7-22/h2-4,6-7,16-19,25,31H,5,8-15,20-21H2,1H3,(H,44,45).

What are the key properties of 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?

3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 645.71 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 175064105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).