tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4S)-4-methylcyclooctyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C34H46F2N6O2 — CID 162575737

About tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4S)-4-methylcyclooctyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4S)-4-methylcyclooctyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 162575737) has the molecular formula C34H46F2N6O2 and a molecular weight of 608.78 g/mol. Its IUPAC name is tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4S)-4-methylcyclooctyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4S)-4-methylcyclooctyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• PubChem CID: 162575737
• Molecular Formula: C34H46F2N6O2
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.37
• IUPAC Name: tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4S)-4-methylcyclooctyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• SMILES: C[C@H]1CCCCC(n2nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c3c2CCN(C(=O)OC(C)(C)C)C3)CC1
• InChI: InChI=1S/C34H46F2N6O2/c1-22-9-6-7-11-25(13-12-22)42-29-14-16-40(33(43)44-34(2,3)4)21-28(29)32(38-42)41-15-8-10-23-17-26(24-19-37-39(5)20-24)27(31(35)36)18-30(23)41/h17-20,22,25,31H,6-16,21H2,1-5H3/t22-,25?/m0/s1
• InChIKey: FVNZONJTZFEPEL-XADRRFQNSA-N
• XLogP: 8.13
• TPSA: 68.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
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 tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4S)-4-methylcyclooctyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4S)-4-methylcyclooctyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 162575737) is tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4S)-4-methylcyclooctyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4S)-4-methylcyclooctyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4S)-4-methylcyclooctyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is C[C@H]1CCCCC(n2nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c3c2CCN(C(=O)OC(C)(C)C)C3)CC1.

What is the InChIKey of tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4S)-4-methylcyclooctyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The InChIKey is FVNZONJTZFEPEL-XADRRFQNSA-N. The full InChI is InChI=1S/C34H46F2N6O2/c1-22-9-6-7-11-25(13-12-22)42-29-14-16-40(33(43)44-34(2,3)4)21-28(29)32(38-42)41-15-8-10-23-17-26(24-19-37-39(5)20-24)27(31(35)36)18-30(23)41/h17-20,22,25,31H,6-16,21H2,1-5H3/t22-,25?/m0/s1.

What are the key properties of tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4S)-4-methylcyclooctyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4S)-4-methylcyclooctyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 608.78 g/mol, XLogP of 8.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(4S)-4-methylcyclooctyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 162575737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).