2-cyclopropyl-5-[7-(difluoromethyl)-1-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazole

C27H31F2N5OS — CID 121373369

About 2-cyclopropyl-5-[7-(difluoromethyl)-1-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazole

2-cyclopropyl-5-[7-(difluoromethyl)-1-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazole (PubChem CID 121373369) has the molecular formula C27H31F2N5OS and a molecular weight of 511.64 g/mol. Its IUPAC name is 2-cyclopropyl-5-[7-(difluoromethyl)-1-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-cyclopropyl-5-[7-(difluoromethyl)-1-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazole
• PubChem CID: 121373369
• Molecular Formula: C27H31F2N5OS
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.22
• IUPAC Name: 2-cyclopropyl-5-[7-(difluoromethyl)-1-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazole
• SMILES: FC(F)c1cc2c(cc1-c1cnc(C3CC3)s1)CCCN2c1nn(C2CCOCC2)c2c1CNCC2
• InChI: InChI=1S/C27H31F2N5OS/c28-25(29)20-13-23-17(12-19(20)24-15-31-27(36-24)16-3-4-16)2-1-9-33(23)26-21-14-30-8-5-22(21)34(32-26)18-6-10-35-11-7-18/h12-13,15-16,18,25,30H,1-11,14H2
• InChIKey: ZGUHDCCVUZEDTC-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 55.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	5.90
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 2-cyclopropyl-5-[7-(difluoromethyl)-1-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazole?

The IUPAC name of 2-cyclopropyl-5-[7-(difluoromethyl)-1-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazole (CID 121373369) is 2-cyclopropyl-5-[7-(difluoromethyl)-1-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazole.

What is the SMILES notation for 2-cyclopropyl-5-[7-(difluoromethyl)-1-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazole?

The canonical SMILES for 2-cyclopropyl-5-[7-(difluoromethyl)-1-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazole is FC(F)c1cc2c(cc1-c1cnc(C3CC3)s1)CCCN2c1nn(C2CCOCC2)c2c1CNCC2.

What is the InChIKey of 2-cyclopropyl-5-[7-(difluoromethyl)-1-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazole?

The InChIKey is ZGUHDCCVUZEDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5OS/c28-25(29)20-13-23-17(12-19(20)24-15-31-27(36-24)16-3-4-16)2-1-9-33(23)26-21-14-30-8-5-22(21)34(32-26)18-6-10-35-11-7-18/h12-13,15-16,18,25,30H,1-11,14H2.

What are the key properties of 2-cyclopropyl-5-[7-(difluoromethyl)-1-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazole?

2-cyclopropyl-5-[7-(difluoromethyl)-1-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazole has a molecular weight of 511.64 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-5-[7-(difluoromethyl)-1-[1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazole is sourced from PubChem (CID 121373369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).