3-[7-(difluoromethyl)-6-[2-(dimethylamino)-1,3-thiazol-5-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

C28H35F2N7O2S — CID 121373560

About 3-[7-(difluoromethyl)-6-[2-(dimethylamino)-1,3-thiazol-5-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-[2-(dimethylamino)-1,3-thiazol-5-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 121373560) has the molecular formula C28H35F2N7O2S and a molecular weight of 571.70 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-[2-(dimethylamino)-1,3-thiazol-5-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-[2-(dimethylamino)-1,3-thiazol-5-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: 121373560
• Molecular Formula: C28H35F2N7O2S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.25
• IUPAC Name: 3-[7-(difluoromethyl)-6-[2-(dimethylamino)-1,3-thiazol-5-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(-c5cnc(N(C)C)s5)c(C(F)F)cc43)nn2C2CCOCC2)C1
• InChI: InChI=1S/C28H35F2N7O2S/c1-31-27(38)35-10-6-22-21(16-35)26(33-37(22)18-7-11-39-12-8-18)36-9-4-5-17-13-19(20(25(29)30)14-23(17)36)24-15-32-28(40-24)34(2)3/h13-15,18,25H,4-12,16H2,1-3H3,(H,31,38)
• InChIKey: GMHUWWOVSQMZSU-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 78.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	5.14
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-[2-(dimethylamino)-1,3-thiazol-5-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-[2-(dimethylamino)-1,3-thiazol-5-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 121373560) is 3-[7-(difluoromethyl)-6-[2-(dimethylamino)-1,3-thiazol-5-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-[2-(dimethylamino)-1,3-thiazol-5-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-[2-(dimethylamino)-1,3-thiazol-5-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(-c5cnc(N(C)C)s5)c(C(F)F)cc43)nn2C2CCOCC2)C1.

What is the InChIKey of 3-[7-(difluoromethyl)-6-[2-(dimethylamino)-1,3-thiazol-5-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 GMHUWWOVSQMZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N7O2S/c1-31-27(38)35-10-6-22-21(16-35)26(33-37(22)18-7-11-39-12-8-18)36-9-4-5-17-13-19(20(25(29)30)14-23(17)36)24-15-32-28(40-24)34(2)3/h13-15,18,25H,4-12,16H2,1-3H3,(H,31,38).

What are the key properties of 3-[7-(difluoromethyl)-6-[2-(dimethylamino)-1,3-thiazol-5-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-[2-(dimethylamino)-1,3-thiazol-5-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 571.70 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(difluoromethyl)-6-[2-(dimethylamino)-1,3-thiazol-5-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 121373560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).