6-amino-5-[5-[(3-ethylcyclobutyl)carbamoyl]-2,4-difluorophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C29H26F3N3O3 — CID 144727263

IUPAC6-amino-5-[5-[(3-ethylcyclobutyl)carbamoyl]-2,4-difluorophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCCC1CC(NC(=O)c2cc(-c3cc4c(C(=O)NC)c(-c5ccc(F)cc5)oc4cc3N)c(F)cc2F)C1
InChIInChI=1S/C29H26F3N3O3/c1-3-14-8-17(9-14)35-28(36)20-10-18(22(31)12-23(20)32)19-11-21-25(13-24(19)33)38-27(26(21)29(37)34-2)15-4-6-16(30)7-5-15/h4-7,10-14,17H,3,8-9,33H2,1-2H3,(H,34,37)(H,35,36)
InChIKeyPVZUWKLKNUYNGL-UHFFFAOYSA-N
MW521.54 g/mol
LogP6.04
Rot. Bonds6

About 6-amino-5-[5-[(3-ethylcyclobutyl)carbamoyl]-2,4-difluorophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

6-amino-5-[5-[(3-ethylcyclobutyl)carbamoyl]-2,4-difluorophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 144727263) has the molecular formula C29H26F3N3O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is 6-amino-5-[5-[(3-ethylcyclobutyl)carbamoyl]-2,4-difluorophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-amino-5-[5-[(3-ethylcyclobutyl)carbamoyl]-2,4-difluorophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID144727263
Molecular FormulaC29H26F3N3O3
Molecular Weight521.54 g/mol
Exact Mass521.19
IUPAC Name6-amino-5-[5-[(3-ethylcyclobutyl)carbamoyl]-2,4-difluorophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCCC1CC(NC(=O)c2cc(-c3cc4c(C(=O)NC)c(-c5ccc(F)cc5)oc4cc3N)c(F)cc2F)C1
InChIInChI=1S/C29H26F3N3O3/c1-3-14-8-17(9-14)35-28(36)20-10-18(22(31)12-23(20)32)19-11-21-25(13-24(19)33)38-27(26(21)29(37)34-2)15-4-6-16(30)7-5-15/h4-7,10-14,17H,3,8-9,33H2,1-2H3,(H,34,37)(H,35,36)
InChIKeyPVZUWKLKNUYNGL-UHFFFAOYSA-N
XLogP6.04
TPSA97.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)-1-benzofuran-3-carboxamide
CID 123890566
2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetic acid
CID 85470490
5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
CID 85470247
5-acetyl-2-(4-fluorophenyl)-N,6-dimethyl-1-benzofuran-3-carboxamide
CID 70800629
2-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 59275666
5-[5-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
CID 158796367
methyl 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetate
CID 85470553
5-[3-(ethenylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-1-benzofuran-3-carboxamide
CID 130347317
6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 118682835
6-(2-amino-2-oxoethyl)-5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide;2-[5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetic acid
CID 158153716
6-(5-ethyl-4-methyl-2-oxo-1,3-oxazolidin-3-yl)-2-(4-fluorophenyl)-N-methyl-5-phenyl-1-benzofuran-3-carboxamide
CID 123725382
2-(4-fluorophenyl)-N,5-dimethyl-7,8-dihydrofuro[3,2-g]quinoline-3-carboxamide
CID 121481081

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[5-[(3-ethylcyclobutyl)carbamoyl]-2,4-difluorophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 6-amino-5-[5-[(3-ethylcyclobutyl)carbamoyl]-2,4-difluorophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 144727263) is 6-amino-5-[5-[(3-ethylcyclobutyl)carbamoyl]-2,4-difluorophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-amino-5-[5-[(3-ethylcyclobutyl)carbamoyl]-2,4-difluorophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-amino-5-[5-[(3-ethylcyclobutyl)carbamoyl]-2,4-difluorophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCC1CC(NC(=O)c2cc(-c3cc4c(C(=O)NC)c(-c5ccc(F)cc5)oc4cc3N)c(F)cc2F)C1.
What is the InChIKey of 6-amino-5-[5-[(3-ethylcyclobutyl)carbamoyl]-2,4-difluorophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is PVZUWKLKNUYNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O3/c1-3-14-8-17(9-14)35-28(36)20-10-18(22(31)12-23(20)32)19-11-21-25(13-24(19)33)38-27(26(21)29(37)34-2)15-4-6-16(30)7-5-15/h4-7,10-14,17H,3,8-9,33H2,1-2H3,(H,34,37)(H,35,36).
What are the key properties of 6-amino-5-[5-[(3-ethylcyclobutyl)carbamoyl]-2,4-difluorophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
6-amino-5-[5-[(3-ethylcyclobutyl)carbamoyl]-2,4-difluorophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 521.54 g/mol, XLogP of 6.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[5-[(3-ethylcyclobutyl)carbamoyl]-2,4-difluorophenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144727263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).