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

C₂₄H₂₇ClN₄O₄ — CID 142971255

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

5-chloro-N-[(3R)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 142971255) has the molecular formula C₂₄H₂₇ClN₄O₄ and a molecular weight of 470.96 g/mol. Its IUPAC name is 5-chloro-N-[(3R)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(3R)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 142971255
• Molecular Formula: C₂₄H₂₇ClN₄O₄
• Molecular Weight: 470.96 g/mol
• Exact Mass: 470.17
• IUPAC Name: 5-chloro-N-[(3R)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• SMILES: O=C(NC(Cc1ccccc1)[C@@H](O)C(=O)N1CCC(CO)CC1)c1cc2cc(Cl)ncc2[nH]1
• InChI: InChI=1S/C24H27ClN4O4/c25-21-12-17-11-19(27-20(17)13-26-21)23(32)28-18(10-15-4-2-1-3-5-15)22(31)24(33)29-8-6-16(14-30)7-9-29/h1-5,11-13,16,18,22,27,30-31H,6-10,14H2,(H,28,32)/t18?,22-/m1/s1
• InChIKey: PLEOOQJVTJDHST-LMNIDFBRSA-N
• XLogP: 2.15
• TPSA: 118.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.96
LogP ≤ 5	2.15
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-[(3R)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The IUPAC name of 5-chloro-N-[(3R)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 142971255) is 5-chloro-N-[(3R)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-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-[(3R)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(3R)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is O=C(NC(Cc1ccccc1)[C@@H](O)C(=O)N1CCC(CO)CC1)c1cc2cc(Cl)ncc2[nH]1.

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

The InChIKey is PLEOOQJVTJDHST-LMNIDFBRSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c25-21-12-17-11-19(27-20(17)13-26-21)23(32)28-18(10-15-4-2-1-3-5-15)22(31)24(33)29-8-6-16(14-30)7-9-29/h1-5,11-13,16,18,22,27,30-31H,6-10,14H2,(H,28,32)/t18?,22-/m1/s1.

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

5-chloro-N-[(3R)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 470.96 g/mol, XLogP of 2.15, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(3R)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 142971255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142971255 — identifiers, structure, computed properties (public domain)

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