5-[4-(2-carbamoylphenyl)-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C39H30FN3O4 — CID 71020689

IUPAC5-[4-(2-carbamoylphenyl)-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4ccccc4C(N)=O)c(C(=O)CC4(c5ccccn5)CC4)c3)cc12
InChIInChI=1S/C39H30FN3O4/c1-42-38(46)35-31-21-25(12-16-33(31)47-36(35)23-9-13-26(40)14-10-23)24-11-15-28(27-6-2-3-7-29(27)37(41)45)30(20-24)32(44)22-39(17-18-39)34-8-4-5-19-43-34/h2-16,19-21H,17-18,22H2,1H3,(H2,41,45)(H,42,46)
InChIKeyLGODDQPLYROIOX-UHFFFAOYSA-N
MW623.68 g/mol
LogP7.73
Rot. Bonds9

About 5-[4-(2-carbamoylphenyl)-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[4-(2-carbamoylphenyl)-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 71020689) has the molecular formula C39H30FN3O4 and a molecular weight of 623.68 g/mol. Its IUPAC name is 5-[4-(2-carbamoylphenyl)-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[4-(2-carbamoylphenyl)-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID71020689
Molecular FormulaC39H30FN3O4
Molecular Weight623.68 g/mol
Exact Mass623.22
IUPAC Name5-[4-(2-carbamoylphenyl)-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4ccccc4C(N)=O)c(C(=O)CC4(c5ccccn5)CC4)c3)cc12
InChIInChI=1S/C39H30FN3O4/c1-42-38(46)35-31-21-25(12-16-33(31)47-36(35)23-9-13-26(40)14-10-23)24-11-15-28(27-6-2-3-7-29(27)37(41)45)30(20-24)32(44)22-39(17-18-39)34-8-4-5-19-43-34/h2-16,19-21H,17-18,22H2,1H3,(H2,41,45)(H,42,46)
InChIKeyLGODDQPLYROIOX-UHFFFAOYSA-N
XLogP7.73
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.68
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[4-(2-carbamoylphenyl)-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-carbamoylphenyl)-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[4-(2-carbamoylphenyl)-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 71020689) is 5-[4-(2-carbamoylphenyl)-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[4-(2-carbamoylphenyl)-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[4-(2-carbamoylphenyl)-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4ccccc4C(N)=O)c(C(=O)CC4(c5ccccn5)CC4)c3)cc12.
What is the InChIKey of 5-[4-(2-carbamoylphenyl)-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is LGODDQPLYROIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30FN3O4/c1-42-38(46)35-31-21-25(12-16-33(31)47-36(35)23-9-13-26(40)14-10-23)24-11-15-28(27-6-2-3-7-29(27)37(41)45)30(20-24)32(44)22-39(17-18-39)34-8-4-5-19-43-34/h2-16,19-21H,17-18,22H2,1H3,(H2,41,45)(H,42,46).
What are the key properties of 5-[4-(2-carbamoylphenyl)-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[4-(2-carbamoylphenyl)-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 623.68 g/mol, XLogP of 7.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-carbamoylphenyl)-3-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71020689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).