2-(4-fluorophenyl)-5-[[2-methyl-4-(3-methylbutoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide

C37H36FN3O4 — CID 91556630

IUPAC2-(4-fluorophenyl)-5-[[2-methyl-4-(3-methylbutoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide
SMILESCc1cc(OCCC(C)C)c(C(=O)NC2(c3ccccn3)CC2)cc1Cc1ccc2oc(-c3ccc(F)cc3)c(C(N)=O)c2c1
InChIInChI=1S/C37H36FN3O4/c1-22(2)13-17-44-31-18-23(3)26(21-29(31)36(43)41-37(14-15-37)32-6-4-5-16-40-32)19-24-7-12-30-28(20-24)33(35(39)42)34(45-30)25-8-10-27(38)11-9-25/h4-12,16,18,20-22H,13-15,17,19H2,1-3H3,(H2,39,42)(H,41,43)
InChIKeyLKHWWXLQYIIQLC-UHFFFAOYSA-N
MW605.71 g/mol
LogP7.48
Rot. Bonds11

About 2-(4-fluorophenyl)-5-[[2-methyl-4-(3-methylbutoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[[2-methyl-4-(3-methylbutoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide (PubChem CID 91556630) has the molecular formula C37H36FN3O4 and a molecular weight of 605.71 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[[2-methyl-4-(3-methylbutoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[[2-methyl-4-(3-methylbutoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide
PubChem CID91556630
Molecular FormulaC37H36FN3O4
Molecular Weight605.71 g/mol
Exact Mass605.27
IUPAC Name2-(4-fluorophenyl)-5-[[2-methyl-4-(3-methylbutoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide
SMILESCc1cc(OCCC(C)C)c(C(=O)NC2(c3ccccn3)CC2)cc1Cc1ccc2oc(-c3ccc(F)cc3)c(C(N)=O)c2c1
InChIInChI=1S/C37H36FN3O4/c1-22(2)13-17-44-31-18-23(3)26(21-29(31)36(43)41-37(14-15-37)32-6-4-5-16-40-32)19-24-7-12-30-28(20-24)33(35(39)42)34(45-30)25-8-10-27(38)11-9-25/h4-12,16,18,20-22H,13-15,17,19H2,1-3H3,(H2,39,42)(H,41,43)
InChIKeyLKHWWXLQYIIQLC-UHFFFAOYSA-N
XLogP7.48
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.71
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-fluorophenyl)-5-[[2-methyl-4-(3-methylbutoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]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

Related Compounds

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-[4-(2-amino-2-oxoethoxy)-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide
CID 91277140
2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-4-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide
CID 90816257
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)methyl]-5-[2-methyl-4-(oxolan-3-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 91279194
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-(pyrazin-2-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 58472485
5-[4-cyclobutyloxy-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472870
5-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275469
2-[(4-fluorophenyl)methyl]-5-[2-methyl-3-phenylmethoxy-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 90914906
2-[(4-fluorophenyl)methyl]-5-[3-fluoro-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 91473495
5-[[5-[cyclopropyl(pyridin-2-yl)carbamoyl]-4-hydroxy-2-methylphenyl]methyl]-2-(4-fluorophenyl)-1-benzofuran-3-carboxamide
CID 123415386
5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-2-(oxolan-3-ylmethoxy)-N-(1-pyridin-2-ylcyclopropyl)benzamide
CID 88900711

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[[2-methyl-4-(3-methylbutoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[[2-methyl-4-(3-methylbutoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide (CID 91556630) is 2-(4-fluorophenyl)-5-[[2-methyl-4-(3-methylbutoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[[2-methyl-4-(3-methylbutoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[[2-methyl-4-(3-methylbutoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide is Cc1cc(OCCC(C)C)c(C(=O)NC2(c3ccccn3)CC2)cc1Cc1ccc2oc(-c3ccc(F)cc3)c(C(N)=O)c2c1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[[2-methyl-4-(3-methylbutoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide?
The InChIKey is LKHWWXLQYIIQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN3O4/c1-22(2)13-17-44-31-18-23(3)26(21-29(31)36(43)41-37(14-15-37)32-6-4-5-16-40-32)19-24-7-12-30-28(20-24)33(35(39)42)34(45-30)25-8-10-27(38)11-9-25/h4-12,16,18,20-22H,13-15,17,19H2,1-3H3,(H2,39,42)(H,41,43).
What are the key properties of 2-(4-fluorophenyl)-5-[[2-methyl-4-(3-methylbutoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[[2-methyl-4-(3-methylbutoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide has a molecular weight of 605.71 g/mol, XLogP of 7.48, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[[2-methyl-4-(3-methylbutoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 91556630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).