2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-4-pyrimidin-5-ylphenyl]methyl]-1-benzofuran-3-carboxamide

C31H27FN4O3 — CID 91145313

IUPAC2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-4-pyrimidin-5-ylphenyl]methyl]-1-benzofuran-3-carboxamide
SMILESCC(C)CNC(=O)c1cc(Cc2ccc3oc(-c4ccc(F)cc4)c(C(N)=O)c3c2)ccc1-c1cncnc1
InChIInChI=1S/C31H27FN4O3/c1-18(2)14-36-31(38)25-12-19(3-9-24(25)22-15-34-17-35-16-22)11-20-4-10-27-26(13-20)28(30(33)37)29(39-27)21-5-7-23(32)8-6-21/h3-10,12-13,15-18H,11,14H2,1-2H3,(H2,33,37)(H,36,38)
InChIKeyMJTIQJLIWRSDDN-UHFFFAOYSA-N
MW522.58 g/mol
LogP5.77
Rot. Bonds8

About 2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-4-pyrimidin-5-ylphenyl]methyl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-4-pyrimidin-5-ylphenyl]methyl]-1-benzofuran-3-carboxamide (PubChem CID 91145313) has the molecular formula C31H27FN4O3 and a molecular weight of 522.58 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-4-pyrimidin-5-ylphenyl]methyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-4-pyrimidin-5-ylphenyl]methyl]-1-benzofuran-3-carboxamide
PubChem CID91145313
Molecular FormulaC31H27FN4O3
Molecular Weight522.58 g/mol
Exact Mass522.21
IUPAC Name2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-4-pyrimidin-5-ylphenyl]methyl]-1-benzofuran-3-carboxamide
SMILESCC(C)CNC(=O)c1cc(Cc2ccc3oc(-c4ccc(F)cc4)c(C(N)=O)c3c2)ccc1-c1cncnc1
InChIInChI=1S/C31H27FN4O3/c1-18(2)14-36-31(38)25-12-19(3-9-24(25)22-15-34-17-35-16-22)11-20-4-10-27-26(13-20)28(30(33)37)29(39-27)21-5-7-23(32)8-6-21/h3-10,12-13,15-18H,11,14H2,1-2H3,(H2,33,37)(H,36,38)
InChIKeyMJTIQJLIWRSDDN-UHFFFAOYSA-N
XLogP5.77
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.58
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylpropylcarbamoyl)-4-pyridin-3-ylphenyl]-1-benzofuran-3-carboxamide
CID 59275348
2-(4-fluorophenyl)-5-[[2-(2-hydroxybutoxy)-5-(2-methylpropylcarbamoyl)phenyl]methyl]-1-benzofuran-3-carboxamide
CID 91156050
5-[4-[3-(cyanomethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275576
5-[4-(2-acetamidophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275397
2-(4-fluorophenyl)-5-[[5-(2-methylpropylcarbamoyl)-2-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzofuran-3-carboxamide
CID 91152519
2-(2-chlorophenyl)-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide
CID 58472614
2-(4-fluorophenyl)-5-[2-hydroxy-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275349
[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl] trifluoromethanesulfonate
CID 87311393
2-(4-fluorophenyl)-5-[2-methoxy-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275674

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-4-pyrimidin-5-ylphenyl]methyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-4-pyrimidin-5-ylphenyl]methyl]-1-benzofuran-3-carboxamide (CID 91145313) is 2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-4-pyrimidin-5-ylphenyl]methyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-4-pyrimidin-5-ylphenyl]methyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-4-pyrimidin-5-ylphenyl]methyl]-1-benzofuran-3-carboxamide is CC(C)CNC(=O)c1cc(Cc2ccc3oc(-c4ccc(F)cc4)c(C(N)=O)c3c2)ccc1-c1cncnc1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-4-pyrimidin-5-ylphenyl]methyl]-1-benzofuran-3-carboxamide?
The InChIKey is MJTIQJLIWRSDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O3/c1-18(2)14-36-31(38)25-12-19(3-9-24(25)22-15-34-17-35-16-22)11-20-4-10-27-26(13-20)28(30(33)37)29(39-27)21-5-7-23(32)8-6-21/h3-10,12-13,15-18H,11,14H2,1-2H3,(H2,33,37)(H,36,38).
What are the key properties of 2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-4-pyrimidin-5-ylphenyl]methyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-4-pyrimidin-5-ylphenyl]methyl]-1-benzofuran-3-carboxamide has a molecular weight of 522.58 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[[3-(2-methylpropylcarbamoyl)-4-pyrimidin-5-ylphenyl]methyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 91145313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).