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

C26H31F2N5OS — CID 121373564

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

3-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-amine (PubChem CID 121373564) has the molecular formula C26H31F2N5OS and a molecular weight of 499.63 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-amine.

Molecular Properties

• Compound Name: 3-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-amine
• PubChem CID: 121373564
• Molecular Formula: C26H31F2N5OS
• Molecular Weight: 499.63 g/mol
• Exact Mass: 499.22
• IUPAC Name: 3-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-amine
• SMILES: CNN1CCc2c(c(N3CCCc4cc(-c5cccs5)c(C(F)F)cc43)nn2C2CCOCC2)C1
• InChI: InChI=1S/C26H31F2N5OS/c1-29-31-10-6-22-21(16-31)26(30-33(22)18-7-11-34-12-8-18)32-9-2-4-17-14-19(24-5-3-13-35-24)20(25(27)28)15-23(17)32/h3,5,13-15,18,25,29H,2,4,6-12,16H2,1H3
• InChIKey: CHDPSYRKFGPUKO-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 45.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.63
LogP ≤ 5	5.48
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-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-amine?

The IUPAC name of 3-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-amine (CID 121373564) is 3-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-amine.

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

The canonical SMILES for 3-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-amine is CNN1CCc2c(c(N3CCCc4cc(-c5cccs5)c(C(F)F)cc43)nn2C2CCOCC2)C1.

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

The InChIKey is CHDPSYRKFGPUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5OS/c1-29-31-10-6-22-21(16-31)26(30-33(22)18-7-11-34-12-8-18)32-9-2-4-17-14-19(24-5-3-13-35-24)20(25(27)28)15-23(17)32/h3,5,13-15,18,25,29H,2,4,6-12,16H2,1H3.

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

3-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-amine has a molecular weight of 499.63 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-amine is sourced from PubChem (CID 121373564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).