3-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C27H31F2N5O2S — CID 121382914

About 3-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 121382914) has the molecular formula C27H31F2N5O2S and a molecular weight of 527.64 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• PubChem CID: 121382914
• Molecular Formula: C27H31F2N5O2S
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.22
• IUPAC Name: 3-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• SMILES: CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cccs5)c(C(F)F)cc43)nn2C2CCOCC2)C1
• InChI: InChI=1S/C27H31F2N5O2S/c1-30-27(35)32-10-6-22-21(16-32)26(31-34(22)18-7-11-36-12-8-18)33-9-2-4-17-14-19(24-5-3-13-37-24)20(25(28)29)15-23(17)33/h3,5,13-15,18,25H,2,4,6-12,16H2,1H3,(H,30,35)
• InChIKey: JFAIFYUBAFYLCU-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The IUPAC name of 3-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 121382914) is 3-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

What is the SMILES notation for 3-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The canonical SMILES for 3-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cccs5)c(C(F)F)cc43)nn2C2CCOCC2)C1.

What is the InChIKey of 3-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The InChIKey is JFAIFYUBAFYLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O2S/c1-30-27(35)32-10-6-22-21(16-32)26(31-34(22)18-7-11-36-12-8-18)33-9-2-4-17-14-19(24-5-3-13-37-24)20(25(28)29)15-23(17)33/h3,5,13-15,18,25H,2,4,6-12,16H2,1H3,(H,30,35).

What are the key properties of 3-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

3-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 527.64 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 121382914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).