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

C30H31F2N7O2 — CID 163198545

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

1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-(4-methyl-2-oxopiperazin-1-yl)isoquinoline-3-carboxamide (PubChem CID 163198545) has the molecular formula C30H31F2N7O2 and a molecular weight of 559.62 g/mol. Its IUPAC name is 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-(4-methyl-2-oxopiperazin-1-yl)isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-(4-methyl-2-oxopiperazin-1-yl)isoquinoline-3-carboxamide
• PubChem CID: 163198545
• Molecular Formula: C30H31F2N7O2
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.25
• IUPAC Name: 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-(4-methyl-2-oxopiperazin-1-yl)isoquinoline-3-carboxamide
• SMILES: CNC(=O)c1cc2cc(N3CCN(C)CC3=O)ccc2c(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1
• InChI: InChI=1S/C30H31F2N7O2/c1-33-30(41)25-13-19-11-21(38-10-9-36(2)17-27(38)40)6-7-22(19)29(35-25)39-8-4-5-18-12-23(20-15-34-37(3)16-20)24(28(31)32)14-26(18)39/h6-7,11-16,28H,4-5,8-10,17H2,1-3H3,(H,33,41)
• InChIKey: KCXFRDAUFBFNJG-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-(4-methyl-2-oxopiperazin-1-yl)isoquinoline-3-carboxamide (CID 163198545) is 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-(4-methyl-2-oxopiperazin-1-yl)isoquinoline-3-carboxamide.

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

The canonical SMILES for 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-(4-methyl-2-oxopiperazin-1-yl)isoquinoline-3-carboxamide is CNC(=O)c1cc2cc(N3CCN(C)CC3=O)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]-N-methyl-6-(4-methyl-2-oxopiperazin-1-yl)isoquinoline-3-carboxamide?

The InChIKey is KCXFRDAUFBFNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7O2/c1-33-30(41)25-13-19-11-21(38-10-9-36(2)17-27(38)40)6-7-22(19)29(35-25)39-8-4-5-18-12-23(20-15-34-37(3)16-20)24(28(31)32)14-26(18)39/h6-7,11-16,28H,4-5,8-10,17H2,1-3H3,(H,33,41).

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

1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6-(4-methyl-2-oxopiperazin-1-yl)isoquinoline-3-carboxamide has a molecular weight of 559.62 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]-N-methyl-6-(4-methyl-2-oxopiperazin-1-yl)isoquinoline-3-carboxamide is sourced from PubChem (CID 163198545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).