1-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide

C22H23BrFN3O4 — CID 55796058

IUPAC1-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2C(=O)CCNC(=O)c2cc(F)ccc2Br)cc1
InChIInChI=1S/C22H23BrFN3O4/c1-31-16-7-5-15(6-8-16)26-22(30)19-3-2-12-27(19)20(28)10-11-25-21(29)17-13-14(24)4-9-18(17)23/h4-9,13,19H,2-3,10-12H2,1H3,(H,25,29)(H,26,30)
InChIKeyLTXHMJJKHVMRRC-UHFFFAOYSA-N
MW492.35 g/mol
LogP3.35
Rot. Bonds7

About 1-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide

1-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 55796058) has the molecular formula C22H23BrFN3O4 and a molecular weight of 492.35 g/mol. Its IUPAC name is 1-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID55796058
Molecular FormulaC22H23BrFN3O4
Molecular Weight492.35 g/mol
Exact Mass491.09
IUPAC Name1-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2C(=O)CCNC(=O)c2cc(F)ccc2Br)cc1
InChIInChI=1S/C22H23BrFN3O4/c1-31-16-7-5-15(6-8-16)26-22(30)19-3-2-12-27(19)20(28)10-11-25-21(29)17-13-14(24)4-9-18(17)23/h4-9,13,19H,2-3,10-12H2,1H3,(H,25,29)(H,26,30)
InChIKeyLTXHMJJKHVMRRC-UHFFFAOYSA-N
XLogP3.35
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.35
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55965832
tert-butyl N-[4-[2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]carbamate
CID 55966992
(2S)-N-(4-methoxyphenyl)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carboxamide
CID 94820189
2-bromo-5-fluoro-N-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]benzamide
CID 119562171
(2R)-N-(4-methoxyphenyl)-1-[3-(2-methylpropoxy)propanoyl]pyrrolidine-2-carboxamide
CID 39475072
N-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide
CID 55965959
1-[2-[(3-chlorobenzoyl)amino]acetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 56547066
(2R)-2-N-(4-fluorophenyl)-1-N-(3-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468879
(2R)-2-N-(4-acetamidophenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468944
N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
CID 119375106
1-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55966218
2-bromo-5-fluoro-N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxopropyl]benzamide
CID 56556179

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide (CID 55796058) is 1-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide is COc1ccc(NC(=O)C2CCCN2C(=O)CCNC(=O)c2cc(F)ccc2Br)cc1.
What is the InChIKey of 1-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is LTXHMJJKHVMRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN3O4/c1-31-16-7-5-15(6-8-16)26-22(30)19-3-2-12-27(19)20(28)10-11-25-21(29)17-13-14(24)4-9-18(17)23/h4-9,13,19H,2-3,10-12H2,1H3,(H,25,29)(H,26,30).
What are the key properties of 1-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
1-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 492.35 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55796058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).