N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]furan-2-carboxamide

C31H30FN3O4 — CID 156906947

About N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]furan-2-carboxamide

N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]furan-2-carboxamide (PubChem CID 156906947) has the molecular formula C31H30FN3O4 and a molecular weight of 527.60 g/mol. Its IUPAC name is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]furan-2-carboxamide
• PubChem CID: 156906947
• Molecular Formula: C31H30FN3O4
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.22
• IUPAC Name: N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]furan-2-carboxamide
• SMILES: O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1c(O)ccc2c1CCCC2)C(=O)c1ccco1
• InChI: InChI=1S/C31H30FN3O4/c32-24-9-3-6-21(18-24)14-16-34-30(37)29(23-8-4-15-33-19-23)35(31(38)28-11-5-17-39-28)20-26-25-10-2-1-7-22(25)12-13-27(26)36/h3-6,8-9,11-13,15,17-19,29,36H,1-2,7,10,14,16,20H2,(H,34,37)
• InChIKey: TYPFQXXQFLKXLN-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 95.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]furan-2-carboxamide?

The IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]furan-2-carboxamide (CID 156906947) is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]furan-2-carboxamide?

The canonical SMILES for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]furan-2-carboxamide is O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1c(O)ccc2c1CCCC2)C(=O)c1ccco1.

What is the InChIKey of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]furan-2-carboxamide?

The InChIKey is TYPFQXXQFLKXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O4/c32-24-9-3-6-21(18-24)14-16-34-30(37)29(23-8-4-15-33-19-23)35(31(38)28-11-5-17-39-28)20-26-25-10-2-1-7-22(25)12-13-27(26)36/h3-6,8-9,11-13,15,17-19,29,36H,1-2,7,10,14,16,20H2,(H,34,37).

What are the key properties of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]furan-2-carboxamide?

N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]furan-2-carboxamide has a molecular weight of 527.60 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 156906947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).