5-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C29H26FN3O4 — CID 59275673

IUPAC5-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(C(=O)N4CC[C@H](NC(C)=O)C4)cc3)cc12
InChIInChI=1S/C29H26FN3O4/c1-17(34)32-23-13-14-33(16-23)29(36)20-5-3-18(4-6-20)21-9-12-25-24(15-21)26(28(35)31-2)27(37-25)19-7-10-22(30)11-8-19/h3-12,15,23H,13-14,16H2,1-2H3,(H,31,35)(H,32,34)/t23-/m0/s1
InChIKeyUFEHLCJZBNYXSJ-QHCPKHFHSA-N
MW499.54 g/mol
LogP4.62
Rot. Bonds5

About 5-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 59275673) has the molecular formula C29H26FN3O4 and a molecular weight of 499.54 g/mol. Its IUPAC name is 5-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID59275673
Molecular FormulaC29H26FN3O4
Molecular Weight499.54 g/mol
Exact Mass499.19
IUPAC Name5-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(C(=O)N4CC[C@H](NC(C)=O)C4)cc3)cc12
InChIInChI=1S/C29H26FN3O4/c1-17(34)32-23-13-14-33(16-23)29(36)20-5-3-18(4-6-20)21-9-12-25-24(15-21)26(28(35)31-2)27(37-25)19-7-10-22(30)11-8-19/h3-12,15,23H,13-14,16H2,1-2H3,(H,31,35)(H,32,34)/t23-/m0/s1
InChIKeyUFEHLCJZBNYXSJ-QHCPKHFHSA-N
XLogP4.62
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(2-acetamido-5-azaspiro[2.4]heptane-5-carbonyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 143956884
2-(4-fluorophenyl)-5-[4-[2-(2-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 91216499
3-amino-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 143956974
2-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 59275666
2-(4-fluorophenyl)-N-methyl-5-[4-(oxan-2-yloxy)phenyl]-1-benzofuran-3-carboxamide
CID 59275605
5-[4-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275720
5-(3-carbamoylphenyl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275770
(4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413852
5-acetyl-2-(4-fluorophenyl)-N,6-dimethyl-1-benzofuran-3-carboxamide
CID 70800629
N-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]acetamide
CID 95051606
N-[(3R)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]acetamide
CID 95051605
methyl 1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]cyclopropane-1-carboxylate
CID 143956944

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 59275673) is 5-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(C(=O)N4CC[C@H](NC(C)=O)C4)cc3)cc12.
What is the InChIKey of 5-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is UFEHLCJZBNYXSJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H26FN3O4/c1-17(34)32-23-13-14-33(16-23)29(36)20-5-3-18(4-6-20)21-9-12-25-24(15-21)26(28(35)31-2)27(37-25)19-7-10-22(30)11-8-19/h3-12,15,23H,13-14,16H2,1-2H3,(H,31,35)(H,32,34)/t23-/m0/s1.
What are the key properties of 5-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 499.54 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 59275673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).