5-chloro-N-[(2S,3R)-3-hydroxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C22H23ClN4O4 — CID 59753619

About 5-chloro-N-[(2S,3R)-3-hydroxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

5-chloro-N-[(2S,3R)-3-hydroxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 59753619) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is 5-chloro-N-[(2S,3R)-3-hydroxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S,3R)-3-hydroxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 59753619
• Molecular Formula: C22H23ClN4O4
• Molecular Weight: 442.90 g/mol
• Exact Mass: 442.14
• IUPAC Name: 5-chloro-N-[(2S,3R)-3-hydroxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• SMILES: O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1CC[C@H](O)C1)c1cc2cc(Cl)ncc2[nH]1
• InChI: InChI=1S/C22H23ClN4O4/c23-19-10-14-9-17(25-18(14)11-24-19)21(30)26-16(8-13-4-2-1-3-5-13)20(29)22(31)27-7-6-15(28)12-27/h1-5,9-11,15-16,20,25,28-29H,6-8,12H2,(H,26,30)/t15-,16-,20+/m0/s1
• InChIKey: SZPRPAYYUWRLFD-TWOQFEAHSA-N
• XLogP: 1.51
• TPSA: 118.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.90
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S,3R)-3-hydroxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2S,3R)-3-hydroxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 59753619) is 5-chloro-N-[(2S,3R)-3-hydroxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2S,3R)-3-hydroxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2S,3R)-3-hydroxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1CC[C@H](O)C1)c1cc2cc(Cl)ncc2[nH]1.

What is the InChIKey of 5-chloro-N-[(2S,3R)-3-hydroxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The InChIKey is SZPRPAYYUWRLFD-TWOQFEAHSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c23-19-10-14-9-17(25-18(14)11-24-19)21(30)26-16(8-13-4-2-1-3-5-13)20(29)22(31)27-7-6-15(28)12-27/h1-5,9-11,15-16,20,25,28-29H,6-8,12H2,(H,26,30)/t15-,16-,20+/m0/s1.

What are the key properties of 5-chloro-N-[(2S,3R)-3-hydroxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

5-chloro-N-[(2S,3R)-3-hydroxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 442.90 g/mol, XLogP of 1.51, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S,3R)-3-hydroxy-4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 59753619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).