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

C62H51F4N3O9 — CID 158153716

IUPAC6-(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
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(=O)O)c(-c3ccc(F)c(C(=O)CC45CC(C4)C5)c3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(N)=O)c(-c3ccc(F)c(C(=O)CC45CC(C4)C5)c3)cc12
InChIInChI=1S/C31H26F2N2O4.C31H25F2NO5/c1-35-30(38)28-23-11-21(18-4-7-24(33)22(8-18)25(36)15-31-12-16(13-31)14-31)19(10-27(34)37)9-26(23)39-29(28)17-2-5-20(32)6-3-17;1-34-30(38)28-23-11-21(18-4-7-24(33)22(8-18)25(35)15-31-12-16(13-31)14-31)19(10-27(36)37)9-26(23)39-29(28)17-2-5-20(32)6-3-17/h2-9,11,16H,10,12-15H2,1H3,(H2,34,37)(H,35,38);2-9,11,16H,10,12-15H2,1H3,(H,34,38)(H,36,37)
InChIKeyFVKWAQSFBJGCKU-UHFFFAOYSA-N
MW1058.09 g/mol
LogP12.21
Rot. Bonds16

About 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

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 (PubChem CID 158153716) has the molecular formula C62H51F4N3O9 and a molecular weight of 1058.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID158153716
Molecular FormulaC62H51F4N3O9
Molecular Weight1058.09 g/mol
Exact Mass1057.36
IUPAC Name6-(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
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(=O)O)c(-c3ccc(F)c(C(=O)CC45CC(C4)C5)c3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(N)=O)c(-c3ccc(F)c(C(=O)CC45CC(C4)C5)c3)cc12
InChIInChI=1S/C31H26F2N2O4.C31H25F2NO5/c1-35-30(38)28-23-11-21(18-4-7-24(33)22(8-18)25(36)15-31-12-16(13-31)14-31)19(10-27(34)37)9-26(23)39-29(28)17-2-5-20(32)6-3-17;1-34-30(38)28-23-11-21(18-4-7-24(33)22(8-18)25(35)15-31-12-16(13-31)14-31)19(10-27(36)37)9-26(23)39-29(28)17-2-5-20(32)6-3-17/h2-9,11,16H,10,12-15H2,1H3,(H2,34,37)(H,35,38);2-9,11,16H,10,12-15H2,1H3,(H,34,38)(H,36,37)
InChIKeyFVKWAQSFBJGCKU-UHFFFAOYSA-N
XLogP12.21
TPSA199.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.09
LogP ≤ 512.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[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
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
5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
CID 158637079
2-(4-fluorophenyl)-5-[4-fluoro-3-[(3-phenylmethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]phenyl]-N-methyl-6-propyl-1-benzofuran-3-carboxamide
CID 130455036
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
6-[2-(dimethylamino)-2-oxoethyl]-5-[3-[(1,3-dimethylcyclobutyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 129091033
5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-[(E)-prop-1-enyl]furo[2,3-b]pyridine-3-carboxamide
CID 160738617
5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
CID 158825457
5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
CID 159811252

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(=O)O)c(-c3ccc(F)c(C(=O)CC45CC(C4)C5)c3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(N)=O)c(-c3ccc(F)c(C(=O)CC45CC(C4)C5)c3)cc12.
What is the InChIKey of 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?
The InChIKey is FVKWAQSFBJGCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N2O4.C31H25F2NO5/c1-35-30(38)28-23-11-21(18-4-7-24(33)22(8-18)25(36)15-31-12-16(13-31)14-31)19(10-27(34)37)9-26(23)39-29(28)17-2-5-20(32)6-3-17;1-34-30(38)28-23-11-21(18-4-7-24(33)22(8-18)25(35)15-31-12-16(13-31)14-31)19(10-27(36)37)9-26(23)39-29(28)17-2-5-20(32)6-3-17/h2-9,11,16H,10,12-15H2,1H3,(H2,34,37)(H,35,38);2-9,11,16H,10,12-15H2,1H3,(H,34,38)(H,36,37).
What are the key properties of 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?
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 has a molecular weight of 1058.09 g/mol, XLogP of 12.21, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158153716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).