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

C29H27F2N5O3 — CID 156906603

IUPACN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCN(c2ccccc2F)C1
InChIInChI=1S/C29H27F2N5O3/c30-22-7-3-5-20(15-22)10-13-33-28(37)27(21-6-4-12-32-16-21)36(29(38)25-18-39-19-34-25)23-11-14-35(17-23)26-9-2-1-8-24(26)31/h1-9,12,15-16,18-19,23,27H,10-11,13-14,17H2,(H,33,37)
InChIKeyIGIDDJGGFWGPDH-UHFFFAOYSA-N
MW531.56 g/mol
LogP4.17
Rot. Bonds9

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

N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide (PubChem CID 156906603) has the molecular formula C29H27F2N5O3 and a molecular weight of 531.56 g/mol. Its IUPAC name is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
PubChem CID156906603
Molecular FormulaC29H27F2N5O3
Molecular Weight531.56 g/mol
Exact Mass531.21
IUPAC NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCN(c2ccccc2F)C1
InChIInChI=1S/C29H27F2N5O3/c30-22-7-3-5-20(15-22)10-13-33-28(37)27(21-6-4-12-32-16-21)36(29(38)25-18-39-19-34-25)23-11-14-35(17-23)26-9-2-1-8-24(26)31/h1-9,12,15-16,18-19,23,27H,10-11,13-14,17H2,(H,33,37)
InChIKeyIGIDDJGGFWGPDH-UHFFFAOYSA-N
XLogP4.17
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 54.17
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-(2-fluorophenyl)pyrrolidin-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-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide (CID 156906603) is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[1-(2-fluorophenyl)pyrrolidin-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-(2-fluorophenyl)pyrrolidin-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-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide is O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCN(c2ccccc2F)C1.
What is the InChIKey of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is IGIDDJGGFWGPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O3/c30-22-7-3-5-20(15-22)10-13-33-28(37)27(21-6-4-12-32-16-21)36(29(38)25-18-39-19-34-25)23-11-14-35(17-23)26-9-2-1-8-24(26)31/h1-9,12,15-16,18-19,23,27H,10-11,13-14,17H2,(H,33,37).
What are the key properties of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide?
N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 531.56 g/mol, XLogP of 4.17, 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-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).