1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2,5-dihydrofuran-3-yl)-N-methylisoquinoline-3-carboxamide

C₂₉H₂₇F₂N₅O₂ — CID 167524069

About 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2,5-dihydrofuran-3-yl)-N-methylisoquinoline-3-carboxamide

1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2,5-dihydrofuran-3-yl)-N-methylisoquinoline-3-carboxamide (PubChem CID 167524069) has the molecular formula C₂₉H₂₇F₂N₅O₂ and a molecular weight of 515.56 g/mol. Its IUPAC name is 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2,5-dihydrofuran-3-yl)-N-methylisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2,5-dihydrofuran-3-yl)-N-methylisoquinoline-3-carboxamide
• PubChem CID: 167524069
• Molecular Formula: C₂₉H₂₇F₂N₅O₂
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.21
• IUPAC Name: 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2,5-dihydrofuran-3-yl)-N-methylisoquinoline-3-carboxamide
• SMILES: CNC(=O)c1cc2ccc(C3=CCOC3)cc2c(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1
• InChI: InChI=1S/C29H27F2N5O2/c1-32-29(37)25-12-18-6-5-17(20-7-9-38-16-20)10-23(18)28(34-25)36-8-3-4-19-11-22(21-14-33-35(2)15-21)24(27(30)31)13-26(19)36/h5-7,10-15,27H,3-4,8-9,16H2,1-2H3,(H,32,37)
• InChIKey: GRZVAJLMSBSNPH-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2,5-dihydrofuran-3-yl)-N-methylisoquinoline-3-carboxamide?

The IUPAC name of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2,5-dihydrofuran-3-yl)-N-methylisoquinoline-3-carboxamide (CID 167524069) is 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2,5-dihydrofuran-3-yl)-N-methylisoquinoline-3-carboxamide.

What is the SMILES notation for 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2,5-dihydrofuran-3-yl)-N-methylisoquinoline-3-carboxamide?

The canonical SMILES for 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2,5-dihydrofuran-3-yl)-N-methylisoquinoline-3-carboxamide is CNC(=O)c1cc2ccc(C3=CCOC3)cc2c(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1.

What is the InChIKey of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2,5-dihydrofuran-3-yl)-N-methylisoquinoline-3-carboxamide?

The InChIKey is GRZVAJLMSBSNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O2/c1-32-29(37)25-12-18-6-5-17(20-7-9-38-16-20)10-23(18)28(34-25)36-8-3-4-19-11-22(21-14-33-35(2)15-21)24(27(30)31)13-26(19)36/h5-7,10-15,27H,3-4,8-9,16H2,1-2H3,(H,32,37).

What are the key properties of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2,5-dihydrofuran-3-yl)-N-methylisoquinoline-3-carboxamide?

1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2,5-dihydrofuran-3-yl)-N-methylisoquinoline-3-carboxamide has a molecular weight of 515.56 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2,5-dihydrofuran-3-yl)-N-methylisoquinoline-3-carboxamide is sourced from PubChem (CID 167524069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167524069 — identifiers, structure, computed properties (public domain)

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