4-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-pyrrole-2-carboxamide

C20H17F2N5O2 — CID 11646939

IUPAC4-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-pyrrole-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cc(-c2cnoc2-c2cccc(F)c2F)c[nH]1
InChIInChI=1S/C20H17F2N5O2/c21-16-4-1-3-14(18(16)22)19-15(11-26-29-19)13-9-17(25-10-13)20(28)24-5-2-7-27-8-6-23-12-27/h1,3-4,6,8-12,25H,2,5,7H2,(H,24,28)
InChIKeyZUKJOZDYFMXWMM-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.63
Rot. Bonds7

About 4-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-pyrrole-2-carboxamide

4-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-pyrrole-2-carboxamide (PubChem CID 11646939) has the molecular formula C20H17F2N5O2 and a molecular weight of 397.39 g/mol. Its IUPAC name is 4-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-pyrrole-2-carboxamide
PubChem CID11646939
Molecular FormulaC20H17F2N5O2
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Name4-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-pyrrole-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cc(-c2cnoc2-c2cccc(F)c2F)c[nH]1
InChIInChI=1S/C20H17F2N5O2/c21-16-4-1-3-14(18(16)22)19-15(11-26-29-19)13-9-17(25-10-13)20(28)24-5-2-7-27-8-6-23-12-27/h1,3-4,6,8-12,25H,2,5,7H2,(H,24,28)
InChIKeyZUKJOZDYFMXWMM-UHFFFAOYSA-N
XLogP3.63
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-N-(3-imidazol-1-ylpropyl)benzamide
CID 62649023
N-(4-imidazol-1-ylbutyl)-1H-pyrrole-2-carboxamide
CID 110445327
6-fluoro-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide
CID 113323370
4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
5-(2-fluorophenyl)-N-(4-imidazol-1-ylbutyl)-1H-pyrazole-4-carboxamide
CID 75378535
3-(chloromethyl)-N-(3-imidazol-1-ylpropyl)benzamide
CID 43333555
2-(2-chloro-6-fluorophenyl)-N-(3-imidazol-1-ylpropyl)acetamide
CID 2963113
2-chloro-6-fluoro-N-(5-imidazol-1-ylpentyl)benzamide
CID 110445786
4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 63212783
1-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-N-(3-imidazol-1-ylpropyl)cyclopropane-1-carboxamide
CID 90503433
N-(3-imidazol-1-ylpropyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 2994069
N-(3-imidazol-1-ylpropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110474998

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-pyrrole-2-carboxamide (CID 11646939) is 4-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-pyrrole-2-carboxamide is O=C(NCCCn1ccnc1)c1cc(-c2cnoc2-c2cccc(F)c2F)c[nH]1.
What is the InChIKey of 4-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-pyrrole-2-carboxamide?
The InChIKey is ZUKJOZDYFMXWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O2/c21-16-4-1-3-14(18(16)22)19-15(11-26-29-19)13-9-17(25-10-13)20(28)24-5-2-7-27-8-6-23-12-27/h1,3-4,6,8-12,25H,2,5,7H2,(H,24,28).
What are the key properties of 4-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-pyrrole-2-carboxamide?
4-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-pyrrole-2-carboxamide has a molecular weight of 397.39 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,3-difluorophenyl)-1,2-oxazol-4-yl]-N-(3-imidazol-1-ylpropyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 11646939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).