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

C24H26ClN5O4 — CID 59753614

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

N-[(2S,3R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 59753614) has the molecular formula C24H26ClN5O4 and a molecular weight of 483.96 g/mol. Its IUPAC name is N-[(2S,3R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 59753614
• Molecular Formula: C24H26ClN5O4
• Molecular Weight: 483.96 g/mol
• Exact Mass: 483.17
• IUPAC Name: N-[(2S,3R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• SMILES: CC(=O)N1CCN(C(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1
• InChI: InChI=1S/C24H26ClN5O4/c1-15(31)29-7-9-30(10-8-29)24(34)22(32)18(11-16-5-3-2-4-6-16)28-23(33)19-12-17-13-21(25)26-14-20(17)27-19/h2-6,12-14,18,22,27,32H,7-11H2,1H3,(H,28,33)/t18-,22+/m0/s1
• InChIKey: OXYCWSQABDSOND-PGRDOPGGSA-N
• XLogP: 1.61
• TPSA: 118.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.96
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
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 N-[(2S,3R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The IUPAC name of N-[(2S,3R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 59753614) is N-[(2S,3R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

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

The canonical SMILES for N-[(2S,3R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CC(=O)N1CCN(C(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1.

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

The InChIKey is OXYCWSQABDSOND-PGRDOPGGSA-N. The full InChI is InChI=1S/C24H26ClN5O4/c1-15(31)29-7-9-30(10-8-29)24(34)22(32)18(11-16-5-3-2-4-6-16)28-23(33)19-12-17-13-21(25)26-14-20(17)27-19/h2-6,12-14,18,22,27,32H,7-11H2,1H3,(H,28,33)/t18-,22+/m0/s1.

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

N-[(2S,3R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 483.96 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 59753614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).