N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazole-4-carboxamide

C29H26FN5O4 — CID 156906389

IUPACN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C29H26FN5O4/c30-22-6-1-4-20(16-22)12-14-32-28(37)27(21-5-2-13-31-17-21)35(29(38)25-18-39-19-33-25)24-10-8-23(9-11-24)34-15-3-7-26(34)36/h1-2,4-6,8-11,13,16-19,27H,3,7,12,14-15H2,(H,32,37)
InChIKeyJWGDZWVYLJNDNS-UHFFFAOYSA-N
MW527.56 g/mol
LogP4.08
Rot. Bonds9

About N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazole-4-carboxamide

N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 156906389) has the molecular formula C29H26FN5O4 and a molecular weight of 527.56 g/mol. Its IUPAC name is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazole-4-carboxamide
PubChem CID156906389
Molecular FormulaC29H26FN5O4
Molecular Weight527.56 g/mol
Exact Mass527.20
IUPAC NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C29H26FN5O4/c30-22-6-1-4-20(16-22)12-14-32-28(37)27(21-5-2-13-31-17-21)35(29(38)25-18-39-19-33-25)24-10-8-23(9-11-24)34-15-3-7-26(34)36/h1-2,4-6,8-11,13,16-19,27H,3,7,12,14-15H2,(H,32,37)
InChIKeyJWGDZWVYLJNDNS-UHFFFAOYSA-N
XLogP4.08
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazole-4-carboxamide (CID 156906389) is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazole-4-carboxamide is O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is JWGDZWVYLJNDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O4/c30-22-6-1-4-20(16-22)12-14-32-28(37)27(21-5-2-13-31-17-21)35(29(38)25-18-39-19-33-25)24-10-8-23(9-11-24)34-15-3-7-26(34)36/h1-2,4-6,8-11,13,16-19,27H,3,7,12,14-15H2,(H,32,37).
What are the key properties of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazole-4-carboxamide?
N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 527.56 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).