N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]furan-2-carboxamide

C26H21FN4O2 — CID 2323889

IUPACN-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]furan-2-carboxamide
SMILESCc1cc(-c2cc(NC(=O)c3ccco3)n(-c3ccccc3)n2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C26H21FN4O2/c1-17-15-22(18(2)30(17)20-12-10-19(27)11-13-20)23-16-25(28-26(32)24-9-6-14-33-24)31(29-23)21-7-4-3-5-8-21/h3-16H,1-2H3,(H,28,32)
InChIKeyXJWNJMCBRDCSEE-UHFFFAOYSA-N
MW440.48 g/mol
LogP5.93
Rot. Bonds5

About N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]furan-2-carboxamide

N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]furan-2-carboxamide (PubChem CID 2323889) has the molecular formula C26H21FN4O2 and a molecular weight of 440.48 g/mol. Its IUPAC name is N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]furan-2-carboxamide
PubChem CID2323889
Molecular FormulaC26H21FN4O2
Molecular Weight440.48 g/mol
Exact Mass440.16
IUPAC NameN-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]furan-2-carboxamide
SMILESCc1cc(-c2cc(NC(=O)c3ccco3)n(-c3ccccc3)n2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C26H21FN4O2/c1-17-15-22(18(2)30(17)20-12-10-19(27)11-13-20)23-16-25(28-26(32)24-9-6-14-33-24)31(29-23)21-7-4-3-5-8-21/h3-16H,1-2H3,(H,28,32)
InChIKeyXJWNJMCBRDCSEE-UHFFFAOYSA-N
XLogP5.93
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]furan-2-carboxamide?
The IUPAC name of N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]furan-2-carboxamide (CID 2323889) is N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]furan-2-carboxamide is Cc1cc(-c2cc(NC(=O)c3ccco3)n(-c3ccccc3)n2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]furan-2-carboxamide?
The InChIKey is XJWNJMCBRDCSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2/c1-17-15-22(18(2)30(17)20-12-10-19(27)11-13-20)23-16-25(28-26(32)24-9-6-14-33-24)31(29-23)21-7-4-3-5-8-21/h3-16H,1-2H3,(H,28,32).
What are the key properties of N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]furan-2-carboxamide?
N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]furan-2-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 2323889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).