N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(5-oxopyrrolidin-2-yl)phenyl]-1,3-oxazole-4-carboxamide

C29H26FN5O4 — CID 156906405

IUPACN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(5-oxopyrrolidin-2-yl)phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C1CCC(c2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)N1
InChIInChI=1S/C29H26FN5O4/c30-22-5-1-3-19(15-22)12-14-32-28(37)27(21-4-2-13-31-16-21)35(29(38)25-17-39-18-33-25)23-8-6-20(7-9-23)24-10-11-26(36)34-24/h1-9,13,15-18,24,27H,10-12,14H2,(H,32,37)(H,34,36)
InChIKeySERYGJOPPQMDSQ-UHFFFAOYSA-N
MW527.56 g/mol
LogP3.91
Rot. Bonds9

About N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(5-oxopyrrolidin-2-yl)phenyl]-1,3-oxazole-4-carboxamide

N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(5-oxopyrrolidin-2-yl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 156906405) 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-(5-oxopyrrolidin-2-yl)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(5-oxopyrrolidin-2-yl)phenyl]-1,3-oxazole-4-carboxamide
PubChem CID156906405
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-(5-oxopyrrolidin-2-yl)phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C1CCC(c2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)N1
InChIInChI=1S/C29H26FN5O4/c30-22-5-1-3-19(15-22)12-14-32-28(37)27(21-4-2-13-31-16-21)35(29(38)25-17-39-18-33-25)23-8-6-20(7-9-23)24-10-11-26(36)34-24/h1-9,13,15-18,24,27H,10-12,14H2,(H,32,37)(H,34,36)
InChIKeySERYGJOPPQMDSQ-UHFFFAOYSA-N
XLogP3.91
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 53.91
H-Bond Donors ≤ 52
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-(5-oxopyrrolidin-2-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-(5-oxopyrrolidin-2-yl)phenyl]-1,3-oxazole-4-carboxamide (CID 156906405) is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(5-oxopyrrolidin-2-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-(5-oxopyrrolidin-2-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-(5-oxopyrrolidin-2-yl)phenyl]-1,3-oxazole-4-carboxamide is O=C1CCC(c2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)N1.
What is the InChIKey of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(5-oxopyrrolidin-2-yl)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is SERYGJOPPQMDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O4/c30-22-5-1-3-19(15-22)12-14-32-28(37)27(21-4-2-13-31-16-21)35(29(38)25-17-39-18-33-25)23-8-6-20(7-9-23)24-10-11-26(36)34-24/h1-9,13,15-18,24,27H,10-12,14H2,(H,32,37)(H,34,36).
What are the key properties of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(5-oxopyrrolidin-2-yl)phenyl]-1,3-oxazole-4-carboxamide?
N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(5-oxopyrrolidin-2-yl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 527.56 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 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-(5-oxopyrrolidin-2-yl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).