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

C30H30FN3O3 — CID 154878526

IUPACN-(4-tert-butylphenyl)-N-[(1S)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
InChIInChI=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
InChIKeyWPJAOHFPXGCVSV-MHZLTWQESA-N
MW499.59 g/mol
LogP5.86
Rot. Bonds8

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 NameN-(4-tert-butylphenyl)-N-[(1S)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide
PubChem CID154878526
Molecular FormulaC30H30FN3O3
Molecular Weight499.59 g/mol
Exact Mass499.23
IUPAC NameN-(4-tert-butylphenyl)-N-[(1S)-2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
InChIInChI=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
InChIKeyWPJAOHFPXGCVSV-MHZLTWQESA-N
XLogP5.86
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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).