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

C28H34F2N6OS — CID 121373561

About 3-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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 121373561) has the molecular formula C28H34F2N6OS and a molecular weight of 540.68 g/mol. Its IUPAC name is 3-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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: 121373561
• Molecular Formula: C28H34F2N6OS
• Molecular Weight: 540.68 g/mol
• Exact Mass: 540.25
• IUPAC Name: 3-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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(-c5cnc(C6CC6)s5)c(C(F)F)cc43)nn2C2CCOCC2)C1
• InChI: InChI=1S/C28H34F2N6OS/c1-31-34-10-6-23-22(16-34)27(33-36(23)19-7-11-37-12-8-19)35-9-2-3-18-13-20(21(26(29)30)14-24(18)35)25-15-32-28(38-25)17-4-5-17/h13-15,17,19,26,31H,2-12,16H2,1H3
• InChIKey: LECLAUYZSOZROJ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 58.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	5.75
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-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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 121373561) is 3-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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(-c5cnc(C6CC6)s5)c(C(F)F)cc43)nn2C2CCOCC2)C1.

What is the InChIKey of 3-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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 LECLAUYZSOZROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6OS/c1-31-34-10-6-23-22(16-34)27(33-36(23)19-7-11-37-12-8-19)35-9-2-3-18-13-20(21(26(29)30)14-24(18)35)25-15-32-28(38-25)17-4-5-17/h13-15,17,19,26,31H,2-12,16H2,1H3.

What are the key properties of 3-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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 540.68 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-7-(difluoromethyl)-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 121373561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).