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

C23H25ClN4O4 — CID 59753759

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

5-chloro-N-[(2S,3R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 59753759) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is 5-chloro-N-[(2S,3R)-3-hydroxy-4-(4-hydroxypiperidin-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-(4-hydroxypiperidin-1-yl)-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 59753759
• Molecular Formula: C23H25ClN4O4
• Molecular Weight: 456.93 g/mol
• Exact Mass: 456.16
• IUPAC Name: 5-chloro-N-[(2S,3R)-3-hydroxy-4-(4-hydroxypiperidin-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)N1CCC(O)CC1)c1cc2cc(Cl)ncc2[nH]1
• InChI: InChI=1S/C23H25ClN4O4/c24-20-12-15-11-18(26-19(15)13-25-20)22(31)27-17(10-14-4-2-1-3-5-14)21(30)23(32)28-8-6-16(29)7-9-28/h1-5,11-13,16-17,21,26,29-30H,6-10H2,(H,27,31)/t17-,21+/m0/s1
• InChIKey: BXNROHRAWPAFRC-LAUBAEHRSA-N
• XLogP: 1.90
• TPSA: 118.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.93
LogP ≤ 5	1.90
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-(4-hydroxypiperidin-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-(4-hydroxypiperidin-1-yl)-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 59753759) is 5-chloro-N-[(2S,3R)-3-hydroxy-4-(4-hydroxypiperidin-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-(4-hydroxypiperidin-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-(4-hydroxypiperidin-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)N1CCC(O)CC1)c1cc2cc(Cl)ncc2[nH]1.

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

The InChIKey is BXNROHRAWPAFRC-LAUBAEHRSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c24-20-12-15-11-18(26-19(15)13-25-20)22(31)27-17(10-14-4-2-1-3-5-14)21(30)23(32)28-8-6-16(29)7-9-28/h1-5,11-13,16-17,21,26,29-30H,6-10H2,(H,27,31)/t17-,21+/m0/s1.

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

5-chloro-N-[(2S,3R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 456.93 g/mol, XLogP of 1.90, 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-(4-hydroxypiperidin-1-yl)-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 59753759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).