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

C29H25FN6O3 — CID 156906593

IUPACN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C29H25FN6O3/c30-24-6-1-4-21(16-24)11-14-32-28(37)27(23-5-2-12-31-17-23)36(29(38)26-19-39-20-33-26)25-9-7-22(8-10-25)18-35-15-3-13-34-35/h1-10,12-13,15-17,19-20,27H,11,14,18H2,(H,32,37)
InChIKeyPJHNCDMUUHAWTR-UHFFFAOYSA-N
MW524.56 g/mol
LogP4.20
Rot. Bonds10

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

N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 156906593) has the molecular formula C29H25FN6O3 and a molecular weight of 524.56 g/mol. Its IUPAC name is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]-1,3-oxazole-4-carboxamide
PubChem CID156906593
Molecular FormulaC29H25FN6O3
Molecular Weight524.56 g/mol
Exact Mass524.20
IUPAC NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C29H25FN6O3/c30-24-6-1-4-21(16-24)11-14-32-28(37)27(23-5-2-12-31-17-23)36(29(38)26-19-39-20-33-26)25-9-7-22(8-10-25)18-35-15-3-13-34-35/h1-10,12-13,15-17,19-20,27H,11,14,18H2,(H,32,37)
InChIKeyPJHNCDMUUHAWTR-UHFFFAOYSA-N
XLogP4.20
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(pyrazol-1-ylmethyl)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]-1,3-oxazole-4-carboxamide (CID 156906593) is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pyrazol-1-ylmethyl)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-(pyrazol-1-ylmethyl)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]-1,3-oxazole-4-carboxamide is O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(Cn2cccn2)cc1.
What is the InChIKey of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is PJHNCDMUUHAWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O3/c30-24-6-1-4-21(16-24)11-14-32-28(37)27(23-5-2-12-31-17-23)36(29(38)26-19-39-20-33-26)25-9-7-22(8-10-25)18-35-15-3-13-34-35/h1-10,12-13,15-17,19-20,27H,11,14,18H2,(H,32,37).
What are the key properties of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]-1,3-oxazole-4-carboxamide?
N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 524.56 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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-(pyrazol-1-ylmethyl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).