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

C31H25FN4O3 — CID 67382502

IUPAC5-[5-[cyclopropyl(pyrimidin-4-yl)carbamoyl]-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)N(c4ccncn4)C4CC4)ccc3C)cc12
InChIInChI=1S/C31H25FN4O3/c1-18-3-4-21(31(38)36(23-10-11-23)27-13-14-34-17-35-27)16-24(18)20-7-12-26-25(15-20)28(30(37)33-2)29(39-26)19-5-8-22(32)9-6-19/h3-9,12-17,23H,10-11H2,1-2H3,(H,33,37)
InChIKeySIZBRZYTUZEQKE-UHFFFAOYSA-N
MW520.56 g/mol
LogP6.17
Rot. Bonds6

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

5-[5-[cyclopropyl(pyrimidin-4-yl)carbamoyl]-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 67382502) has the molecular formula C31H25FN4O3 and a molecular weight of 520.56 g/mol. Its IUPAC name is 5-[5-[cyclopropyl(pyrimidin-4-yl)carbamoyl]-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[5-[cyclopropyl(pyrimidin-4-yl)carbamoyl]-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID67382502
Molecular FormulaC31H25FN4O3
Molecular Weight520.56 g/mol
Exact Mass520.19
IUPAC Name5-[5-[cyclopropyl(pyrimidin-4-yl)carbamoyl]-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)N(c4ccncn4)C4CC4)ccc3C)cc12
InChIInChI=1S/C31H25FN4O3/c1-18-3-4-21(31(38)36(23-10-11-23)27-13-14-34-17-35-27)16-24(18)20-7-12-26-25(15-20)28(30(37)33-2)29(39-26)19-5-8-22(32)9-6-19/h3-9,12-17,23H,10-11H2,1-2H3,(H,33,37)
InChIKeySIZBRZYTUZEQKE-UHFFFAOYSA-N
XLogP6.17
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-methylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 143956964
5-[4-(2-chlorophenyl)-3-[cyclopropyl(pyridin-2-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 67211123
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-(5-methylpyrimidin-2-yl)carbamoyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 67382432
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275443
[[1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoyl]amino]cyclopropanecarbonyl]amino]carbamic acid
CID 67211581
N-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 87409425
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1,8-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide
CID 159365524
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(5-phenyl-1,2,4-oxadiazol-3-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275695
2-(4-fluorophenyl)-5-[2-hydroxy-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275349
ethane;2-(4-fluorophenyl)-N,4,5-trimethyl-1-benzofuran-3-carboxamide
CID 145056932
4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1-pyrimidin-4-ylcyclopropyl)amino]oxymethyl]phenyl]-1-benzofuran-3-carboxamide
CID 89286107

Frequently Asked Questions

What is the IUPAC name of 5-[5-[cyclopropyl(pyrimidin-4-yl)carbamoyl]-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[5-[cyclopropyl(pyrimidin-4-yl)carbamoyl]-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 67382502) is 5-[5-[cyclopropyl(pyrimidin-4-yl)carbamoyl]-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[5-[cyclopropyl(pyrimidin-4-yl)carbamoyl]-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[5-[cyclopropyl(pyrimidin-4-yl)carbamoyl]-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)N(c4ccncn4)C4CC4)ccc3C)cc12.
What is the InChIKey of 5-[5-[cyclopropyl(pyrimidin-4-yl)carbamoyl]-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is SIZBRZYTUZEQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN4O3/c1-18-3-4-21(31(38)36(23-10-11-23)27-13-14-34-17-35-27)16-24(18)20-7-12-26-25(15-20)28(30(37)33-2)29(39-26)19-5-8-22(32)9-6-19/h3-9,12-17,23H,10-11H2,1-2H3,(H,33,37).
What are the key properties of 5-[5-[cyclopropyl(pyrimidin-4-yl)carbamoyl]-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[5-[cyclopropyl(pyrimidin-4-yl)carbamoyl]-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[cyclopropyl(pyrimidin-4-yl)carbamoyl]-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 67382502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).