2-(furan-2-carbonyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H16F3N3O4 — CID 56520547

About 2-(furan-2-carbonyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(furan-2-carbonyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 56520547) has the molecular formula C21H16F3N3O4 and a molecular weight of 431.37 g/mol. Its IUPAC name is 2-(furan-2-carbonyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-(furan-2-carbonyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 56520547
• Molecular Formula: C21H16F3N3O4
• Molecular Weight: 431.37 g/mol
• Exact Mass: 431.11
• IUPAC Name: 2-(furan-2-carbonyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)C1Cc2ccccc2CN1C(=O)c1ccco1
• InChI: InChI=1S/C21H16F3N3O4/c22-21(23,24)14-9-15(18(28)25-10-14)26-19(29)16-8-12-4-1-2-5-13(12)11-27(16)20(30)17-6-3-7-31-17/h1-7,9-10,16H,8,11H2,(H,25,28)(H,26,29)
• InChIKey: XKTACAISULVKRJ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 95.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.37
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-carbonyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-(furan-2-carbonyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 56520547) is 2-(furan-2-carbonyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-(furan-2-carbonyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-(furan-2-carbonyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)C1Cc2ccccc2CN1C(=O)c1ccco1.

What is the InChIKey of 2-(furan-2-carbonyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is XKTACAISULVKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O4/c22-21(23,24)14-9-15(18(28)25-10-14)26-19(29)16-8-12-4-1-2-5-13(12)11-27(16)20(30)17-6-3-7-31-17/h1-7,9-10,16H,8,11H2,(H,25,28)(H,26,29).

What are the key properties of 2-(furan-2-carbonyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

2-(furan-2-carbonyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 431.37 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(furan-2-carbonyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 56520547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).