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

C27H30ClF2N5O2S — CID 121373566

About 3-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-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-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-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 121373566) has the molecular formula C27H30ClF2N5O2S and a molecular weight of 562.09 g/mol. Its IUPAC name is 3-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-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-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-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: 121373566
• Molecular Formula: C27H30ClF2N5O2S
• Molecular Weight: 562.09 g/mol
• Exact Mass: 561.18
• IUPAC Name: 3-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-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(Cl)s5)c(C(F)F)cc43)nn2C2CCOCC2)C1
• InChI: InChI=1S/C27H30ClF2N5O2S/c1-31-27(36)33-10-6-21-20(15-33)26(32-35(21)17-7-11-37-12-8-17)34-9-2-3-16-13-18(23-4-5-24(28)38-23)19(25(29)30)14-22(16)34/h4-5,13-14,17,25H,2-3,6-12,15H2,1H3,(H,31,36)
• InChIKey: ILQDPZRROFOJNN-UHFFFAOYSA-N
• XLogP: 6.34
• 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	562.09
LogP ≤ 5	6.34
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-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-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-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-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 121373566) is 3-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-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-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-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-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-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(Cl)s5)c(C(F)F)cc43)nn2C2CCOCC2)C1.

What is the InChIKey of 3-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-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 ILQDPZRROFOJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF2N5O2S/c1-31-27(36)33-10-6-21-20(15-33)26(32-35(21)17-7-11-37-12-8-17)34-9-2-3-16-13-18(23-4-5-24(28)38-23)19(25(29)30)14-22(16)34/h4-5,13-14,17,25H,2-3,6-12,15H2,1H3,(H,31,36).

What are the key properties of 3-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-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-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-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 562.09 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-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 121373566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).