5-chloro-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-pyrrolidin-1-ylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C22H23ClN4O3 — CID 59753679

IUPAC5-chloro-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-pyrrolidin-1-ylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CCCC1)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C22H23ClN4O3/c23-19-12-15-11-17(25-18(15)13-24-19)21(29)26-16(10-14-6-2-1-3-7-14)20(28)22(30)27-8-4-5-9-27/h1-3,6-7,11-13,16,20,25,28H,4-5,8-10H2,(H,26,29)/t16-,20-/m0/s1
InChIKeyZRFZTJHBIJQDOX-JXFKEZNVSA-N
MW426.90 g/mol
LogP2.54
Rot. Bonds6

About 5-chloro-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-pyrrolidin-1-ylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

5-chloro-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-pyrrolidin-1-ylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 59753679) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 5-chloro-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-pyrrolidin-1-ylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-pyrrolidin-1-ylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID59753679
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name5-chloro-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-pyrrolidin-1-ylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CCCC1)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C22H23ClN4O3/c23-19-12-15-11-17(25-18(15)13-24-19)21(29)26-16(10-14-6-2-1-3-7-14)20(28)22(30)27-8-4-5-9-27/h1-3,6-7,11-13,16,20,25,28H,4-5,8-10H2,(H,26,29)/t16-,20-/m0/s1
InChIKeyZRFZTJHBIJQDOX-JXFKEZNVSA-N
XLogP2.54
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-pyrrolidin-1-ylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-pyrrolidin-1-ylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 59753679) is 5-chloro-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-pyrrolidin-1-ylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-pyrrolidin-1-ylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-pyrrolidin-1-ylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CCCC1)c1cc2cc(Cl)ncc2[nH]1.
What is the InChIKey of 5-chloro-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-pyrrolidin-1-ylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is ZRFZTJHBIJQDOX-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c23-19-12-15-11-17(25-18(15)13-24-19)21(29)26-16(10-14-6-2-1-3-7-14)20(28)22(30)27-8-4-5-9-27/h1-3,6-7,11-13,16,20,25,28H,4-5,8-10H2,(H,26,29)/t16-,20-/m0/s1.
What are the key properties of 5-chloro-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-pyrrolidin-1-ylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
5-chloro-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-pyrrolidin-1-ylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 426.90 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-pyrrolidin-1-ylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 59753679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).