N-(4-tert-butylphenyl)-N-[(1S)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide

C₃₀H₃₀FN₃O₃ — CID 154878526

About N-(4-tert-butylphenyl)-N-[(1S)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide

N-(4-tert-butylphenyl)-N-[(1S)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide (PubChem CID 154878526) has the molecular formula C₃₀H₃₀FN₃O₃ and a molecular weight of 499.59 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[(1S)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[(1S)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide
• PubChem CID: 154878526
• Molecular Formula: C₃₀H₃₀FN₃O₃
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.23
• IUPAC Name: N-(4-tert-butylphenyl)-N-[(1S)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
• InChI: InChI=1S/C30H30FN3O3/c1-30(2,3)23-11-13-25(14-12-23)34(29(36)26-10-6-18-37-26)27(22-8-5-16-32-20-22)28(35)33-17-15-21-7-4-9-24(31)19-21/h4-14,16,18-20,27H,15,17H2,1-3H3,(H,33,35)/t27-/m0/s1
• InChIKey: WPJAOHFPXGCVSV-MHZLTWQESA-N
• XLogP: 5.86
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[(1S)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-N-[(1S)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide (CID 154878526) is N-(4-tert-butylphenyl)-N-[(1S)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-[(1S)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-N-[(1S)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-[(1S)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide?

The InChIKey is WPJAOHFPXGCVSV-MHZLTWQESA-N. The full InChI is InChI=1S/C30H30FN3O3/c1-30(2,3)23-11-13-25(14-12-23)34(29(36)26-10-6-18-37-26)27(22-8-5-16-32-20-22)28(35)33-17-15-21-7-4-9-24(31)19-21/h4-14,16,18-20,27H,15,17H2,1-3H3,(H,33,35)/t27-/m0/s1.

What are the key properties of N-(4-tert-butylphenyl)-N-[(1S)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide?

N-(4-tert-butylphenyl)-N-[(1S)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[(1S)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide is sourced from PubChem (CID 154878526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154878526 — identifiers, structure, computed properties (public domain)

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