3-[7-(difluoromethyl)-6-(5-methylthiophen-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

C28H33F2N5O2S — CID 121373459

About 3-[7-(difluoromethyl)-6-(5-methylthiophen-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-(5-methylthiophen-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 121373459) has the molecular formula C28H33F2N5O2S and a molecular weight of 541.67 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-(5-methylthiophen-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-(5-methylthiophen-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: 121373459
• Molecular Formula: C28H33F2N5O2S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.23
• IUPAC Name: 3-[7-(difluoromethyl)-6-(5-methylthiophen-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(-c5ccc(C)s5)c(C(F)F)cc43)nn2C2CCOCC2)C1
• InChI: InChI=1S/C28H33F2N5O2S/c1-17-5-6-25(38-17)20-14-18-4-3-10-34(24(18)15-21(20)26(29)30)27-22-16-33(28(36)31-2)11-7-23(22)35(32-27)19-8-12-37-13-9-19/h5-6,14-15,19,26H,3-4,7-13,16H2,1-2H3,(H,31,36)
• InChIKey: FKOZCNBLCTVYFC-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	5.99
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-(5-methylthiophen-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-(5-methylthiophen-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 121373459) is 3-[7-(difluoromethyl)-6-(5-methylthiophen-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-(5-methylthiophen-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-(5-methylthiophen-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(-c5ccc(C)s5)c(C(F)F)cc43)nn2C2CCOCC2)C1.

What is the InChIKey of 3-[7-(difluoromethyl)-6-(5-methylthiophen-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 FKOZCNBLCTVYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O2S/c1-17-5-6-25(38-17)20-14-18-4-3-10-34(24(18)15-21(20)26(29)30)27-22-16-33(28(36)31-2)11-7-23(22)35(32-27)19-8-12-37-13-9-19/h5-6,14-15,19,26H,3-4,7-13,16H2,1-2H3,(H,31,36).

What are the key properties of 3-[7-(difluoromethyl)-6-(5-methylthiophen-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-(5-methylthiophen-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 541.67 g/mol, XLogP of 5.99, 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-(5-methylthiophen-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 121373459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).