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

C27H35BrF2N4O3 — CID 121376976

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

tert-butyl 3-[6-bromo-7-(difluoromethyl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 121376976) has the molecular formula C27H35BrF2N4O3 and a molecular weight of 581.50 g/mol. Its IUPAC name is tert-butyl 3-[6-bromo-7-(difluoromethyl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-bromo-7-(difluoromethyl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• PubChem CID: 121376976
• Molecular Formula: C27H35BrF2N4O3
• Molecular Weight: 581.50 g/mol
• Exact Mass: 580.19
• IUPAC Name: tert-butyl 3-[6-bromo-7-(difluoromethyl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• SMILES: CC1CCN(c2nn(C3CCOCC3)c3c2CN(C(=O)OC(C)(C)C)CC3)c2cc(C(F)F)c(Br)cc21
• InChI: InChI=1S/C27H35BrF2N4O3/c1-16-5-10-33(23-14-19(24(29)30)21(28)13-18(16)23)25-20-15-32(26(35)37-27(2,3)4)9-6-22(20)34(31-25)17-7-11-36-12-8-17/h13-14,16-17,24H,5-12,15H2,1-4H3
• InChIKey: UEAOAXYSRXHQNX-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.50
LogP ≤ 5	6.87
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 tert-butyl 3-[6-bromo-7-(difluoromethyl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 3-[6-bromo-7-(difluoromethyl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 121376976) is tert-butyl 3-[6-bromo-7-(difluoromethyl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

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

The canonical SMILES for tert-butyl 3-[6-bromo-7-(difluoromethyl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC1CCN(c2nn(C3CCOCC3)c3c2CN(C(=O)OC(C)(C)C)CC3)c2cc(C(F)F)c(Br)cc21.

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

The InChIKey is UEAOAXYSRXHQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrF2N4O3/c1-16-5-10-33(23-14-19(24(29)30)21(28)13-18(16)23)25-20-15-32(26(35)37-27(2,3)4)9-6-22(20)34(31-25)17-7-11-36-12-8-17/h13-14,16-17,24H,5-12,15H2,1-4H3.

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

tert-butyl 3-[6-bromo-7-(difluoromethyl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 581.50 g/mol, XLogP of 6.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-bromo-7-(difluoromethyl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 121376976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).