(2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

C23H27N5O3 — CID 8893031

IUPAC(2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESCCCCN1C(=O)C[C@H](C(=O)NCc2nnc3ccccn23)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H27N5O3/c1-3-4-12-28-21(29)14-18(22(28)16-8-10-17(31-2)11-9-16)23(30)24-15-20-26-25-19-7-5-6-13-27(19)20/h5-11,13,18,22H,3-4,12,14-15H2,1-2H3,(H,24,30)/t18-,22+/m0/s1
InChIKeyUJULIAZZFGLVOW-PGRDOPGGSA-N
MW421.50 g/mol
LogP2.74
Rot. Bonds8

About (2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

(2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 8893031) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID8893031
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name(2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESCCCCN1C(=O)C[C@H](C(=O)NCc2nnc3ccccn23)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H27N5O3/c1-3-4-12-28-21(29)14-18(22(28)16-8-10-17(31-2)11-9-16)23(30)24-15-20-26-25-19-7-5-6-13-27(19)20/h5-11,13,18,22H,3-4,12,14-15H2,1-2H3,(H,24,30)/t18-,22+/m0/s1
InChIKeyUJULIAZZFGLVOW-PGRDOPGGSA-N
XLogP2.74
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide with MolForge

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Related Compounds

1-butyl-N-ethyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51180359
(2S,3R)-1-butyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51982983
(2S,3S)-1-butyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51982985
(2R,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 30476387
(2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
CID 30533551
1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 42919657
1-butyl-N-ethoxy-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43048037
1-butyl-2-(4-methoxyphenyl)-5-oxo-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]pyrrolidine-3-carboxamide
CID 55880454
1-butyl-N-[[3-(dimethylcarbamoyl)phenyl]methyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46415501
1-butyl-N-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 24641086
1-butyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55660041
(2R,3S)-1-butyl-2-(4-methoxyphenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 35892676

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (CID 8893031) is (2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is CCCCN1C(=O)C[C@H](C(=O)NCc2nnc3ccccn23)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is UJULIAZZFGLVOW-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-3-4-12-28-21(29)14-18(22(28)16-8-10-17(31-2)11-9-16)23(30)24-15-20-26-25-19-7-5-6-13-27(19)20/h5-11,13,18,22H,3-4,12,14-15H2,1-2H3,(H,24,30)/t18-,22+/m0/s1.
What are the key properties of (2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
(2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 8893031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).