N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-cyanophenyl)phenyl]furan-2-carboxamide

C29H26N4O3 — CID 53488290

IUPACN-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-cyanophenyl)phenyl]furan-2-carboxamide
SMILESCC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C29H26N4O3/c1-29(2,3)32-27(34)26(23-9-5-15-31-19-23)33(28(35)25-10-6-16-36-25)24-13-11-21(12-14-24)22-8-4-7-20(17-22)18-30/h4-17,19,26H,1-3H3,(H,32,34)
InChIKeyVWNVBSZQFKBJLP-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.52
Rot. Bonds6

About N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-cyanophenyl)phenyl]furan-2-carboxamide

N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-cyanophenyl)phenyl]furan-2-carboxamide (PubChem CID 53488290) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-cyanophenyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-cyanophenyl)phenyl]furan-2-carboxamide
PubChem CID53488290
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC NameN-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-cyanophenyl)phenyl]furan-2-carboxamide
SMILESCC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C29H26N4O3/c1-29(2,3)32-27(34)26(23-9-5-15-31-19-23)33(28(35)25-10-6-16-36-25)24-13-11-21(12-14-24)22-8-4-7-20(17-22)18-30/h4-17,19,26H,1-3H3,(H,32,34)
InChIKeyVWNVBSZQFKBJLP-UHFFFAOYSA-N
XLogP5.52
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-cyanophenyl)phenyl]furan-2-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-cyanophenyl)phenyl]furan-2-carboxamide (CID 53488290) is N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-cyanophenyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-cyanophenyl)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-cyanophenyl)phenyl]furan-2-carboxamide is CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2cccc(C#N)c2)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-cyanophenyl)phenyl]furan-2-carboxamide?
The InChIKey is VWNVBSZQFKBJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-29(2,3)32-27(34)26(23-9-5-15-31-19-23)33(28(35)25-10-6-16-36-25)24-13-11-21(12-14-24)22-8-4-7-20(17-22)18-30/h4-17,19,26H,1-3H3,(H,32,34).
What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-cyanophenyl)phenyl]furan-2-carboxamide?
N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-cyanophenyl)phenyl]furan-2-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-cyanophenyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 53488290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).