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

C26H30F2N4OS — CID 121373372

About 7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-thiophen-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-thiophen-2-yl-3,4-dihydro-2H-quinoline (PubChem CID 121373372) has the molecular formula C26H30F2N4OS and a molecular weight of 484.62 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-thiophen-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-thiophen-2-yl-3,4-dihydro-2H-quinoline
• PubChem CID: 121373372
• Molecular Formula: C26H30F2N4OS
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.21
• IUPAC Name: 7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-thiophen-2-yl-3,4-dihydro-2H-quinoline
• SMILES: CN1CCc2c(c(N3CCCc4cc(-c5cccs5)c(C(F)F)cc43)nn2C2CCOCC2)C1
• InChI: InChI=1S/C26H30F2N4OS/c1-30-10-6-22-21(16-30)26(29-32(22)18-7-11-33-12-8-18)31-9-2-4-17-14-19(24-5-3-13-34-24)20(25(27)28)15-23(17)31/h3,5,13-15,18,25H,2,4,6-12,16H2,1H3
• InChIKey: YKNVGZRNTRGUTO-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 33.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	5.97
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-thiophen-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-thiophen-2-yl-3,4-dihydro-2H-quinoline (CID 121373372) is 7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-thiophen-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-thiophen-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-thiophen-2-yl-3,4-dihydro-2H-quinoline is CN1CCc2c(c(N3CCCc4cc(-c5cccs5)c(C(F)F)cc43)nn2C2CCOCC2)C1.

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-thiophen-2-yl-3,4-dihydro-2H-quinoline?

The InChIKey is YKNVGZRNTRGUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4OS/c1-30-10-6-22-21(16-30)26(29-32(22)18-7-11-33-12-8-18)31-9-2-4-17-14-19(24-5-3-13-34-24)20(25(27)28)15-23(17)31/h3,5,13-15,18,25H,2,4,6-12,16H2,1H3.

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-thiophen-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-thiophen-2-yl-3,4-dihydro-2H-quinoline has a molecular weight of 484.62 g/mol, XLogP of 5.97, 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-thiophen-2-yl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 121373372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).