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

C22H23ClN4O5 — CID 89049801

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

5-chloro-N-[(2S,3S)-4-[(3S)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 89049801) has the molecular formula C22H23ClN4O5 and a molecular weight of 458.90 g/mol. Its IUPAC name is 5-chloro-N-[(2S,3S)-4-[(3S)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S,3S)-4-[(3S)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 89049801
• Molecular Formula: C22H23ClN4O5
• Molecular Weight: 458.90 g/mol
• Exact Mass: 458.14
• IUPAC Name: 5-chloro-N-[(2S,3S)-4-[(3S)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-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(O)[C@@H](O)C1)c1cc2cc(Cl)ncc2[nH]1
• InChI: InChI=1S/C22H23ClN4O5/c23-19-8-13-7-15(25-16(13)9-24-19)21(31)26-14(6-12-4-2-1-3-5-12)20(30)22(32)27-10-17(28)18(29)11-27/h1-5,7-9,14,17-18,20,25,28-30H,6,10-11H2,(H,26,31)/t14-,17-,18?,20-/m0/s1
• InChIKey: BZGULMPKJRUGDV-KWAWZILWSA-N
• XLogP: 0.48
• TPSA: 138.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.90
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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,3S)-4-[(3S)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2S,3S)-4-[(3S)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 89049801) is 5-chloro-N-[(2S,3S)-4-[(3S)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(2S,3S)-4-[(3S)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-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(O)[C@@H](O)C1)c1cc2cc(Cl)ncc2[nH]1.

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

The InChIKey is BZGULMPKJRUGDV-KWAWZILWSA-N. The full InChI is InChI=1S/C22H23ClN4O5/c23-19-8-13-7-15(25-16(13)9-24-19)21(31)26-14(6-12-4-2-1-3-5-12)20(30)22(32)27-10-17(28)18(29)11-27/h1-5,7-9,14,17-18,20,25,28-30H,6,10-11H2,(H,26,31)/t14-,17-,18?,20-/m0/s1.

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

5-chloro-N-[(2S,3S)-4-[(3S)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 458.90 g/mol, XLogP of 0.48, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S,3S)-4-[(3S)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 89049801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).