8-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-N-methyl-6-(1-methyl-6-oxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C28H31F3N6O2 — CID 170973262

About 8-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-N-methyl-6-(1-methyl-6-oxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

8-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-N-methyl-6-(1-methyl-6-oxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 170973262) has the molecular formula C28H31F3N6O2 and a molecular weight of 540.59 g/mol. Its IUPAC name is 8-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-N-methyl-6-(1-methyl-6-oxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 8-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-N-methyl-6-(1-methyl-6-oxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 170973262
• Molecular Formula: C28H31F3N6O2
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.25
• IUPAC Name: 8-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-N-methyl-6-(1-methyl-6-oxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: CNC(=O)N1CCc2cc(C3CCC(=O)N(C)C3)cc(Nc3cc(C(F)F)c(-c4cnn(C)c4)cc3F)c2C1
• InChI: InChI=1S/C28H31F3N6O2/c1-32-28(39)37-7-6-16-8-18(17-4-5-26(38)35(2)13-17)9-24(22(16)15-37)34-25-11-21(27(30)31)20(10-23(25)29)19-12-33-36(3)14-19/h8-12,14,17,27,34H,4-7,13,15H2,1-3H3,(H,32,39)
• InChIKey: TXDDBEPTTXPVEK-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 82.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-N-methyl-6-(1-methyl-6-oxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of 8-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-N-methyl-6-(1-methyl-6-oxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 170973262) is 8-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-N-methyl-6-(1-methyl-6-oxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for 8-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-N-methyl-6-(1-methyl-6-oxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for 8-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-N-methyl-6-(1-methyl-6-oxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CNC(=O)N1CCc2cc(C3CCC(=O)N(C)C3)cc(Nc3cc(C(F)F)c(-c4cnn(C)c4)cc3F)c2C1.

What is the InChIKey of 8-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-N-methyl-6-(1-methyl-6-oxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is TXDDBEPTTXPVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O2/c1-32-28(39)37-7-6-16-8-18(17-4-5-26(38)35(2)13-17)9-24(22(16)15-37)34-25-11-21(27(30)31)20(10-23(25)29)19-12-33-36(3)14-19/h8-12,14,17,27,34H,4-7,13,15H2,1-3H3,(H,32,39).

What are the key properties of 8-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-N-methyl-6-(1-methyl-6-oxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

8-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-N-methyl-6-(1-methyl-6-oxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 540.59 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-N-methyl-6-(1-methyl-6-oxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 170973262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).