1-(3-bromophenyl)-5-oxo-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)pyrrolidine-3-carboxamide

C21H21BrN4O2 — CID 90556265

IUPAC1-(3-bromophenyl)-5-oxo-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCCn1ccc2cccnc21)C1CC(=O)N(c2cccc(Br)c2)C1
InChIInChI=1S/C21H21BrN4O2/c22-17-5-1-6-18(13-17)26-14-16(12-19(26)27)21(28)24-9-3-10-25-11-7-15-4-2-8-23-20(15)25/h1-2,4-8,11,13,16H,3,9-10,12,14H2,(H,24,28)
InChIKeyWJDSUNADWWWBDL-UHFFFAOYSA-N
MW441.33 g/mol
LogP3.36
Rot. Bonds6

About 1-(3-bromophenyl)-5-oxo-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)pyrrolidine-3-carboxamide

1-(3-bromophenyl)-5-oxo-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)pyrrolidine-3-carboxamide (PubChem CID 90556265) has the molecular formula C21H21BrN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-oxo-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-oxo-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)pyrrolidine-3-carboxamide
PubChem CID90556265
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC Name1-(3-bromophenyl)-5-oxo-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCCn1ccc2cccnc21)C1CC(=O)N(c2cccc(Br)c2)C1
InChIInChI=1S/C21H21BrN4O2/c22-17-5-1-6-18(13-17)26-14-16(12-19(26)27)21(28)24-9-3-10-25-11-7-15-4-2-8-23-20(15)25/h1-2,4-8,11,13,16H,3,9-10,12,14H2,(H,24,28)
InChIKeyWJDSUNADWWWBDL-UHFFFAOYSA-N
XLogP3.36
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-5-oxo-N-quinolin-8-ylpyrrolidine-3-carboxamide
CID 46581777
1-(3-bromophenyl)-N-(2-fluoroethyl)-5-oxopyrrolidine-3-carboxamide
CID 119037342
1-(3-bromophenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 84503378
1-(3-bromophenyl)-5-oxo-N-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 42890520
1-(3-bromophenyl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 46581789
1-(3-bromophenyl)-5-oxo-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-3-carboxamide
CID 55867800
1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 46581216
(3R)-1-(3-bromophenyl)-N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 37183309
1-(3-bromophenyl)-N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 121120423
1-(3-bromophenyl)-5-oxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide
CID 55720372
(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide
CID 39117461
1-(3-bromophenyl)-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 122322579

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-5-oxo-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-5-oxo-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)pyrrolidine-3-carboxamide (CID 90556265) is 1-(3-bromophenyl)-5-oxo-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-5-oxo-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-5-oxo-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)pyrrolidine-3-carboxamide is O=C(NCCCn1ccc2cccnc21)C1CC(=O)N(c2cccc(Br)c2)C1.
What is the InChIKey of 1-(3-bromophenyl)-5-oxo-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is WJDSUNADWWWBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2/c22-17-5-1-6-18(13-17)26-14-16(12-19(26)27)21(28)24-9-3-10-25-11-7-15-4-2-8-23-20(15)25/h1-2,4-8,11,13,16H,3,9-10,12,14H2,(H,24,28).
What are the key properties of 1-(3-bromophenyl)-5-oxo-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)pyrrolidine-3-carboxamide?
1-(3-bromophenyl)-5-oxo-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 441.33 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5-oxo-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 90556265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).