1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]ethanone

C34H37F2N7O2 — CID 171417290

About 1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]ethanone

1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]ethanone (PubChem CID 171417290) has the molecular formula C34H37F2N7O2 and a molecular weight of 613.71 g/mol. Its IUPAC name is 1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]ethanone
• PubChem CID: 171417290
• Molecular Formula: C34H37F2N7O2
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.30
• IUPAC Name: 1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]ethanone
• SMILES: CC(=O)N1Cc2cc(C3CCN(C(=O)c4cn(C)cn4)CC3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1
• InChI: InChI=1S/C34H37F2N7O2/c1-21(44)42-17-25-11-24(22-6-9-41(10-7-22)34(45)30-19-39(2)20-37-30)13-32(29(25)18-42)43-8-4-5-23-12-27(26-15-38-40(3)16-26)28(33(35)36)14-31(23)43/h11-16,19-20,22,33H,4-10,17-18H2,1-3H3
• InChIKey: IDVGTAARAYBAHC-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 79.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]ethanone?

The IUPAC name of 1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]ethanone (CID 171417290) is 1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]ethanone.

What is the SMILES notation for 1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]ethanone?

The canonical SMILES for 1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]ethanone is CC(=O)N1Cc2cc(C3CCN(C(=O)c4cn(C)cn4)CC3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1.

What is the InChIKey of 1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]ethanone?

The InChIKey is IDVGTAARAYBAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2N7O2/c1-21(44)42-17-25-11-24(22-6-9-41(10-7-22)34(45)30-19-39(2)20-37-30)13-32(29(25)18-42)43-8-4-5-23-12-27(26-15-38-40(3)16-26)28(33(35)36)14-31(23)43/h11-16,19-20,22,33H,4-10,17-18H2,1-3H3.

What are the key properties of 1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]ethanone?

1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]ethanone has a molecular weight of 613.71 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-[1-(1-methylimidazole-4-carbonyl)piperidin-4-yl]-1,3-dihydroisoindol-2-yl]ethanone is sourced from PubChem (CID 171417290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).