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

C20H24BrN5O3 — CID 55867800

IUPAC1-(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
SMILESO=C(NCCCn1nc2n(c1=O)CCCC2)C1CC(=O)N(c2cccc(Br)c2)C1
InChIInChI=1S/C20H24BrN5O3/c21-15-5-3-6-16(12-15)25-13-14(11-18(25)27)19(28)22-8-4-10-26-20(29)24-9-2-1-7-17(24)23-26/h3,5-6,12,14H,1-2,4,7-11,13H2,(H,22,28)
InChIKeyJGQGMLVQPLDLBF-UHFFFAOYSA-N
MW462.35 g/mol
LogP1.70
Rot. Bonds6

About 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

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 (PubChem CID 55867800) has the molecular formula C20H24BrN5O3 and a molecular weight of 462.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID55867800
Molecular FormulaC20H24BrN5O3
Molecular Weight462.35 g/mol
Exact Mass461.11
IUPAC Name1-(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
SMILESO=C(NCCCn1nc2n(c1=O)CCCC2)C1CC(=O)N(c2cccc(Br)c2)C1
InChIInChI=1S/C20H24BrN5O3/c21-15-5-3-6-16(12-15)25-13-14(11-18(25)27)19(28)22-8-4-10-26-20(29)24-9-2-1-7-17(24)23-26/h3,5-6,12,14H,1-2,4,7-11,13H2,(H,22,28)
InChIKeyJGQGMLVQPLDLBF-UHFFFAOYSA-N
XLogP1.70
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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)-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-pyrrolo[2,3-b]pyridin-1-ylpropyl)pyrrolidine-3-carboxamide
CID 90556265
1-(3-bromophenyl)-N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 121120423
1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 46581216
(3S)-1-(3-bromophenyl)-5-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 100696324
1-(3-bromophenyl)-5-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide
CID 90550958
1-(3-bromophenyl)-5-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 43058804
(3R)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 30892212
4-(2-oxopyrrolidin-1-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide
CID 55766617
(3S)-1-(3-methoxyphenyl)-5-oxo-N-(3-piperidin-1-ylpropyl)pyrrolidine-3-carboxamide
CID 51933605

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCCn1nc2n(c1=O)CCCC2)C1CC(=O)N(c2cccc(Br)c2)C1.
What is the InChIKey of 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?
The InChIKey is JGQGMLVQPLDLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O3/c21-15-5-3-6-16(12-15)25-13-14(11-18(25)27)19(28)22-8-4-10-26-20(29)24-9-2-1-7-17(24)23-26/h3,5-6,12,14H,1-2,4,7-11,13H2,(H,22,28).
What are the key properties of 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?
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 has a molecular weight of 462.35 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55867800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).