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

C30H29F2N5O2 — CID 167524035

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

1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(3,6-dihydro-2H-pyran-4-yl)-N-methylisoquinoline-3-carboxamide (PubChem CID 167524035) has the molecular formula C30H29F2N5O2 and a molecular weight of 529.59 g/mol. Its IUPAC name is 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(3,6-dihydro-2H-pyran-4-yl)-N-methylisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(3,6-dihydro-2H-pyran-4-yl)-N-methylisoquinoline-3-carboxamide
• PubChem CID: 167524035
• Molecular Formula: C30H29F2N5O2
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.23
• IUPAC Name: 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(3,6-dihydro-2H-pyran-4-yl)-N-methylisoquinoline-3-carboxamide
• SMILES: CNC(=O)c1cc2cc(C3=CCOCC3)ccc2c(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1
• InChI: InChI=1S/C30H29F2N5O2/c1-33-30(38)26-14-21-12-19(18-7-10-39-11-8-18)5-6-23(21)29(35-26)37-9-3-4-20-13-24(22-16-34-36(2)17-22)25(28(31)32)15-27(20)37/h5-7,12-17,28H,3-4,8-11H2,1-2H3,(H,33,38)
• InChIKey: VELFXWDONODCHW-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	5.82
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]-6-(3,6-dihydro-2H-pyran-4-yl)-N-methylisoquinoline-3-carboxamide?

The IUPAC name of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(3,6-dihydro-2H-pyran-4-yl)-N-methylisoquinoline-3-carboxamide (CID 167524035) is 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(3,6-dihydro-2H-pyran-4-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]-6-(3,6-dihydro-2H-pyran-4-yl)-N-methylisoquinoline-3-carboxamide?

The canonical SMILES for 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(3,6-dihydro-2H-pyran-4-yl)-N-methylisoquinoline-3-carboxamide is CNC(=O)c1cc2cc(C3=CCOCC3)ccc2c(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]-6-(3,6-dihydro-2H-pyran-4-yl)-N-methylisoquinoline-3-carboxamide?

The InChIKey is VELFXWDONODCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O2/c1-33-30(38)26-14-21-12-19(18-7-10-39-11-8-18)5-6-23(21)29(35-26)37-9-3-4-20-13-24(22-16-34-36(2)17-22)25(28(31)32)15-27(20)37/h5-7,12-17,28H,3-4,8-11H2,1-2H3,(H,33,38).

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

1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-(3,6-dihydro-2H-pyran-4-yl)-N-methylisoquinoline-3-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 5.82, 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]-6-(3,6-dihydro-2H-pyran-4-yl)-N-methylisoquinoline-3-carboxamide is sourced from PubChem (CID 167524035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).