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

C20H21ClN4O4 — CID 59753621

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

5-chloro-N-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 59753621) has the molecular formula C20H21ClN4O4 and a molecular weight of 416.87 g/mol. Its IUPAC name is 5-chloro-N-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 59753621
• Molecular Formula: C20H21ClN4O4
• Molecular Weight: 416.87 g/mol
• Exact Mass: 416.13
• IUPAC Name: 5-chloro-N-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)-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)NCCO)c1cc2cc(Cl)ncc2[nH]1
• InChI: InChI=1S/C20H21ClN4O4/c21-17-10-13-9-15(24-16(13)11-23-17)19(28)25-14(8-12-4-2-1-3-5-12)18(27)20(29)22-6-7-26/h1-5,9-11,14,18,24,26-27H,6-8H2,(H,22,29)(H,25,28)/t14-,18-/m1/s1
• InChIKey: NQWSPRGWGQOTJP-RDTXWAMCSA-N
• XLogP: 1.03
• TPSA: 127.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.87
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	5
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-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 59753621) is 5-chloro-N-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)-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)NCCO)c1cc2cc(Cl)ncc2[nH]1.

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

The InChIKey is NQWSPRGWGQOTJP-RDTXWAMCSA-N. The full InChI is InChI=1S/C20H21ClN4O4/c21-17-10-13-9-15(24-16(13)11-23-17)19(28)25-14(8-12-4-2-1-3-5-12)18(27)20(29)22-6-7-26/h1-5,9-11,14,18,24,26-27H,6-8H2,(H,22,29)(H,25,28)/t14-,18-/m1/s1.

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

5-chloro-N-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 416.87 g/mol, XLogP of 1.03, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 59753621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).