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

C29H28FN5O3 — CID 156906608

IUPACN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(1-phenylpyrrolidin-3-yl)-1,3-oxazole-4-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCN(c2ccccc2)C1
InChIInChI=1S/C29H28FN5O3/c30-23-8-4-6-21(16-23)11-14-32-28(36)27(22-7-5-13-31-17-22)35(29(37)26-19-38-20-33-26)25-12-15-34(18-25)24-9-2-1-3-10-24/h1-10,13,16-17,19-20,25,27H,11-12,14-15,18H2,(H,32,36)
InChIKeyKGZZYHGMLDBUEF-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.03
Rot. Bonds9

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

N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(1-phenylpyrrolidin-3-yl)-1,3-oxazole-4-carboxamide (PubChem CID 156906608) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(1-phenylpyrrolidin-3-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(1-phenylpyrrolidin-3-yl)-1,3-oxazole-4-carboxamide
PubChem CID156906608
Molecular FormulaC29H28FN5O3
Molecular Weight513.57 g/mol
Exact Mass513.22
IUPAC NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(1-phenylpyrrolidin-3-yl)-1,3-oxazole-4-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCN(c2ccccc2)C1
InChIInChI=1S/C29H28FN5O3/c30-23-8-4-6-21(16-23)11-14-32-28(36)27(22-7-5-13-31-17-22)35(29(37)26-19-38-20-33-26)25-12-15-34(18-25)24-9-2-1-3-10-24/h1-10,13,16-17,19-20,25,27H,11-12,14-15,18H2,(H,32,36)
InChIKeyKGZZYHGMLDBUEF-UHFFFAOYSA-N
XLogP4.03
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.03
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-(1-phenylpyrrolidin-3-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(1-phenylpyrrolidin-3-yl)-1,3-oxazole-4-carboxamide (CID 156906608) is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(1-phenylpyrrolidin-3-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(1-phenylpyrrolidin-3-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(1-phenylpyrrolidin-3-yl)-1,3-oxazole-4-carboxamide is O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCN(c2ccccc2)C1.
What is the InChIKey of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(1-phenylpyrrolidin-3-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is KGZZYHGMLDBUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3/c30-23-8-4-6-21(16-23)11-14-32-28(36)27(22-7-5-13-31-17-22)35(29(37)26-19-38-20-33-26)25-12-15-34(18-25)24-9-2-1-3-10-24/h1-10,13,16-17,19-20,25,27H,11-12,14-15,18H2,(H,32,36).
What are the key properties of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(1-phenylpyrrolidin-3-yl)-1,3-oxazole-4-carboxamide?
N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(1-phenylpyrrolidin-3-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 4.03, 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-(1-phenylpyrrolidin-3-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).