7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline

C27H32F2N4OS — CID 121373562

About 7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline

7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline (PubChem CID 121373562) has the molecular formula C27H32F2N4OS and a molecular weight of 498.64 g/mol. Its IUPAC name is 7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline.

Molecular Properties

• Compound Name: 7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline
• PubChem CID: 121373562
• Molecular Formula: C27H32F2N4OS
• Molecular Weight: 498.64 g/mol
• Exact Mass: 498.23
• IUPAC Name: 7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline
• SMILES: Cc1ccc(-c2cc3c(cc2C(F)F)N(c2nn(C4CCOCC4)c4c2CN(C)CC4)CCC3)s1
• InChI: InChI=1S/C27H32F2N4OS/c1-17-5-6-25(35-17)20-14-18-4-3-10-32(24(18)15-21(20)26(28)29)27-22-16-31(2)11-7-23(22)33(30-27)19-8-12-34-13-9-19/h5-6,14-15,19,26H,3-4,7-13,16H2,1-2H3
• InChIKey: SIOQLTYOQMLIHN-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 33.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.64
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
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 7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline?

The IUPAC name of 7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline (CID 121373562) is 7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline.

What is the SMILES notation for 7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline?

The canonical SMILES for 7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline is Cc1ccc(-c2cc3c(cc2C(F)F)N(c2nn(C4CCOCC4)c4c2CN(C)CC4)CCC3)s1.

What is the InChIKey of 7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline?

The InChIKey is SIOQLTYOQMLIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4OS/c1-17-5-6-25(35-17)20-14-18-4-3-10-32(24(18)15-21(20)26(28)29)27-22-16-31(2)11-7-23(22)33(30-27)19-8-12-34-13-9-19/h5-6,14-15,19,26H,3-4,7-13,16H2,1-2H3.

What are the key properties of 7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline?

7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline has a molecular weight of 498.64 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 121373562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).