N-(4-butan-2-ylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide

C27H31N3O3 — CID 3196508

IUPACN-(4-butan-2-ylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide
SMILESCCC(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1
InChIInChI=1S/C27H31N3O3/c1-3-19(2)20-12-14-23(15-13-20)30(27(32)24-11-7-17-33-24)25(21-8-6-16-28-18-21)26(31)29-22-9-4-5-10-22/h6-8,11-19,22,25H,3-5,9-10H2,1-2H3,(H,29,31)
InChIKeyKMPOAXYUGWTIIV-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.64
Rot. Bonds8

About N-(4-butan-2-ylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide

N-(4-butan-2-ylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide (PubChem CID 3196508) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide
PubChem CID3196508
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC NameN-(4-butan-2-ylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide
SMILESCCC(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1
InChIInChI=1S/C27H31N3O3/c1-3-19(2)20-12-14-23(15-13-20)30(27(32)24-11-7-17-33-24)25(21-8-6-16-28-18-21)26(31)29-22-9-4-5-10-22/h6-8,11-19,22,25H,3-5,9-10H2,1-2H3,(H,29,31)
InChIKeyKMPOAXYUGWTIIV-UHFFFAOYSA-N
XLogP5.64
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide (CID 3196508) is N-(4-butan-2-ylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide is CCC(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide?
The InChIKey is KMPOAXYUGWTIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-3-19(2)20-12-14-23(15-13-20)30(27(32)24-11-7-17-33-24)25(21-8-6-16-28-18-21)26(31)29-22-9-4-5-10-22/h6-8,11-19,22,25H,3-5,9-10H2,1-2H3,(H,29,31).
What are the key properties of N-(4-butan-2-ylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide?
N-(4-butan-2-ylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide is sourced from PubChem (CID 3196508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).