3-[6-(5-cyanothiophen-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

C28H30F2N6O2S — CID 121382916

About 3-[6-(5-cyanothiophen-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-cyanothiophen-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 121382916) has the molecular formula C28H30F2N6O2S and a molecular weight of 552.65 g/mol. Its IUPAC name is 3-[6-(5-cyanothiophen-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-cyanothiophen-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: 121382916
• Molecular Formula: C28H30F2N6O2S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.21
• IUPAC Name: 3-[6-(5-cyanothiophen-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(C#N)s5)c(C(F)F)cc43)nn2C2CCOCC2)C1
• InChI: InChI=1S/C28H30F2N6O2S/c1-32-28(37)34-10-6-23-22(16-34)27(33-36(23)18-7-11-38-12-8-18)35-9-2-3-17-13-20(21(26(29)30)14-24(17)35)25-5-4-19(15-31)39-25/h4-5,13-14,18,26H,2-3,6-12,16H2,1H3,(H,32,37)
• InChIKey: SCIIJILMQWSZFM-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 86.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-cyanothiophen-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-cyanothiophen-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 121382916) is 3-[6-(5-cyanothiophen-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-cyanothiophen-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-cyanothiophen-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(C#N)s5)c(C(F)F)cc43)nn2C2CCOCC2)C1.

What is the InChIKey of 3-[6-(5-cyanothiophen-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 SCIIJILMQWSZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O2S/c1-32-28(37)34-10-6-23-22(16-34)27(33-36(23)18-7-11-38-12-8-18)35-9-2-3-17-13-20(21(26(29)30)14-24(17)35)25-5-4-19(15-31)39-25/h4-5,13-14,18,26H,2-3,6-12,16H2,1H3,(H,32,37).

What are the key properties of 3-[6-(5-cyanothiophen-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-cyanothiophen-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 552.65 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(5-cyanothiophen-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 121382916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).