N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-propan-2-yloxyphenyl)-1H-imidazole-5-carboxamide

C28H28FN5O3 — CID 156906836

IUPACN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-propan-2-yloxyphenyl)-1H-imidazole-5-carboxamide
SMILESCC(C)Oc1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
InChIInChI=1S/C28H28FN5O3/c1-19(2)37-24-10-8-23(9-11-24)34(28(36)25-17-31-18-33-25)26(21-6-4-13-30-16-21)27(35)32-14-12-20-5-3-7-22(29)15-20/h3-11,13,15-19,26H,12,14H2,1-2H3,(H,31,33)(H,32,35)
InChIKeyCXQMRNJWEULDQY-UHFFFAOYSA-N
MW501.56 g/mol
LogP4.48
Rot. Bonds10

About N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-propan-2-yloxyphenyl)-1H-imidazole-5-carboxamide

N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-propan-2-yloxyphenyl)-1H-imidazole-5-carboxamide (PubChem CID 156906836) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-propan-2-yloxyphenyl)-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-propan-2-yloxyphenyl)-1H-imidazole-5-carboxamide
PubChem CID156906836
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-propan-2-yloxyphenyl)-1H-imidazole-5-carboxamide
SMILESCC(C)Oc1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
InChIInChI=1S/C28H28FN5O3/c1-19(2)37-24-10-8-23(9-11-24)34(28(36)25-17-31-18-33-25)26(21-6-4-13-30-16-21)27(35)32-14-12-20-5-3-7-22(29)15-20/h3-11,13,15-19,26H,12,14H2,1-2H3,(H,31,33)(H,32,35)
InChIKeyCXQMRNJWEULDQY-UHFFFAOYSA-N
XLogP4.48
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-propan-2-yloxyphenyl)-1H-imidazole-5-carboxamide?
The IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-propan-2-yloxyphenyl)-1H-imidazole-5-carboxamide (CID 156906836) is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-propan-2-yloxyphenyl)-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-propan-2-yloxyphenyl)-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-propan-2-yloxyphenyl)-1H-imidazole-5-carboxamide is CC(C)Oc1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1.
What is the InChIKey of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-propan-2-yloxyphenyl)-1H-imidazole-5-carboxamide?
The InChIKey is CXQMRNJWEULDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-19(2)37-24-10-8-23(9-11-24)34(28(36)25-17-31-18-33-25)26(21-6-4-13-30-16-21)27(35)32-14-12-20-5-3-7-22(29)15-20/h3-11,13,15-19,26H,12,14H2,1-2H3,(H,31,33)(H,32,35).
What are the key properties of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-propan-2-yloxyphenyl)-1H-imidazole-5-carboxamide?
N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-(4-propan-2-yloxyphenyl)-1H-imidazole-5-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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-propan-2-yloxyphenyl)-1H-imidazole-5-carboxamide is sourced from PubChem (CID 156906836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).