5-[[5-[cyclopropyl(pyridin-2-yl)carbamoyl]-4-hydroxy-2-methylphenyl]methyl]-2-(4-fluorophenyl)-1-benzofuran-3-carboxamide

C32H26FN3O4 — CID 123415386

IUPAC5-[[5-[cyclopropyl(pyridin-2-yl)carbamoyl]-4-hydroxy-2-methylphenyl]methyl]-2-(4-fluorophenyl)-1-benzofuran-3-carboxamide
SMILESCc1cc(O)c(C(=O)N(c2ccccn2)C2CC2)cc1Cc1ccc2oc(-c3ccc(F)cc3)c(C(N)=O)c2c1
InChIInChI=1S/C32H26FN3O4/c1-18-14-26(37)24(32(39)36(23-10-11-23)28-4-2-3-13-35-28)17-21(18)15-19-5-12-27-25(16-19)29(31(34)38)30(40-27)20-6-8-22(33)9-7-20/h2-9,12-14,16-17,23,37H,10-11,15H2,1H3,(H2,34,38)
InChIKeyPGFQKTYUEHJSPX-UHFFFAOYSA-N
MW535.58 g/mol
LogP6.15
Rot. Bonds7

About 5-[[5-[cyclopropyl(pyridin-2-yl)carbamoyl]-4-hydroxy-2-methylphenyl]methyl]-2-(4-fluorophenyl)-1-benzofuran-3-carboxamide

5-[[5-[cyclopropyl(pyridin-2-yl)carbamoyl]-4-hydroxy-2-methylphenyl]methyl]-2-(4-fluorophenyl)-1-benzofuran-3-carboxamide (PubChem CID 123415386) has the molecular formula C32H26FN3O4 and a molecular weight of 535.58 g/mol. Its IUPAC name is 5-[[5-[cyclopropyl(pyridin-2-yl)carbamoyl]-4-hydroxy-2-methylphenyl]methyl]-2-(4-fluorophenyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[[5-[cyclopropyl(pyridin-2-yl)carbamoyl]-4-hydroxy-2-methylphenyl]methyl]-2-(4-fluorophenyl)-1-benzofuran-3-carboxamide
PubChem CID123415386
Molecular FormulaC32H26FN3O4
Molecular Weight535.58 g/mol
Exact Mass535.19
IUPAC Name5-[[5-[cyclopropyl(pyridin-2-yl)carbamoyl]-4-hydroxy-2-methylphenyl]methyl]-2-(4-fluorophenyl)-1-benzofuran-3-carboxamide
SMILESCc1cc(O)c(C(=O)N(c2ccccn2)C2CC2)cc1Cc1ccc2oc(-c3ccc(F)cc3)c(C(N)=O)c2c1
InChIInChI=1S/C32H26FN3O4/c1-18-14-26(37)24(32(39)36(23-10-11-23)28-4-2-3-13-35-28)17-21(18)15-19-5-12-27-25(16-19)29(31(34)38)30(40-27)20-6-8-22(33)9-7-20/h2-9,12-14,16-17,23,37H,10-11,15H2,1H3,(H2,34,38)
InChIKeyPGFQKTYUEHJSPX-UHFFFAOYSA-N
XLogP6.15
TPSA109.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.58
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(2-chlorophenyl)-3-[cyclopropyl(pyridin-2-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 67211123
2-(4-fluorophenyl)-5-[[2-methyl-4-(3-methylbutoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide
CID 91556630
2-(4-fluorophenyl)-5-[[4-[2-(4-methoxyphenyl)ethoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide
CID 91093316
5-[5-[cyclopropyl(pyridazin-3-yl)carbamoyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 67382300
5-[5-[cyclopropyl(pyrimidin-4-yl)carbamoyl]-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 67382502
2-(4-fluorophenyl)-5-[[4-[2-(hydroxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
CID 90709996
2-(4-fluorophenyl)-5-[[4-[2-(methoxymethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
CID 91589120
2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-5-phenylphenyl]methyl]-1-benzofuran-3-carboxamide
CID 91291082
5-[4-fluoro-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide
CID 91258886
2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-4-pyrimidin-5-ylphenyl]methyl]-1-benzofuran-3-carboxamide
CID 91145313
5-[5-[cyclopropyl-(5-methylpyrimidin-2-yl)carbamoyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 67382432
2-(4-fluorophenyl)-5-[[2-(2-hydroxybutoxy)-5-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
CID 91156050

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[cyclopropyl(pyridin-2-yl)carbamoyl]-4-hydroxy-2-methylphenyl]methyl]-2-(4-fluorophenyl)-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[[5-[cyclopropyl(pyridin-2-yl)carbamoyl]-4-hydroxy-2-methylphenyl]methyl]-2-(4-fluorophenyl)-1-benzofuran-3-carboxamide (CID 123415386) is 5-[[5-[cyclopropyl(pyridin-2-yl)carbamoyl]-4-hydroxy-2-methylphenyl]methyl]-2-(4-fluorophenyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[[5-[cyclopropyl(pyridin-2-yl)carbamoyl]-4-hydroxy-2-methylphenyl]methyl]-2-(4-fluorophenyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[[5-[cyclopropyl(pyridin-2-yl)carbamoyl]-4-hydroxy-2-methylphenyl]methyl]-2-(4-fluorophenyl)-1-benzofuran-3-carboxamide is Cc1cc(O)c(C(=O)N(c2ccccn2)C2CC2)cc1Cc1ccc2oc(-c3ccc(F)cc3)c(C(N)=O)c2c1.
What is the InChIKey of 5-[[5-[cyclopropyl(pyridin-2-yl)carbamoyl]-4-hydroxy-2-methylphenyl]methyl]-2-(4-fluorophenyl)-1-benzofuran-3-carboxamide?
The InChIKey is PGFQKTYUEHJSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3O4/c1-18-14-26(37)24(32(39)36(23-10-11-23)28-4-2-3-13-35-28)17-21(18)15-19-5-12-27-25(16-19)29(31(34)38)30(40-27)20-6-8-22(33)9-7-20/h2-9,12-14,16-17,23,37H,10-11,15H2,1H3,(H2,34,38).
What are the key properties of 5-[[5-[cyclopropyl(pyridin-2-yl)carbamoyl]-4-hydroxy-2-methylphenyl]methyl]-2-(4-fluorophenyl)-1-benzofuran-3-carboxamide?
5-[[5-[cyclopropyl(pyridin-2-yl)carbamoyl]-4-hydroxy-2-methylphenyl]methyl]-2-(4-fluorophenyl)-1-benzofuran-3-carboxamide has a molecular weight of 535.58 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[cyclopropyl(pyridin-2-yl)carbamoyl]-4-hydroxy-2-methylphenyl]methyl]-2-(4-fluorophenyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123415386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).