[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl] acetate

C24H24ClFN4O4 — CID 59753732

About [1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl] acetate

[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl] acetate (PubChem CID 59753732) has the molecular formula C24H24ClFN4O4 and a molecular weight of 486.93 g/mol. Its IUPAC name is [1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl] acetate.

Molecular Properties

• Compound Name: [1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl] acetate
• PubChem CID: 59753732
• Molecular Formula: C24H24ClFN4O4
• Molecular Weight: 486.93 g/mol
• Exact Mass: 486.15
• IUPAC Name: [1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl] acetate
• SMILES: CC(=O)OC1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1
• InChI: InChI=1S/C24H24ClFN4O4/c1-14(31)34-18-6-8-30(9-7-18)24(33)20(10-15-2-4-17(26)5-3-15)29-23(32)19-11-16-12-22(25)27-13-21(16)28-19/h2-5,11-13,18,20,28H,6-10H2,1H3,(H,29,32)/t20-/m0/s1
• InChIKey: INXKWYCNEYALER-FQEVSTJZSA-N
• XLogP: 3.25
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.93
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
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 [1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl] acetate?

The IUPAC name of [1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl] acetate (CID 59753732) is [1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl] acetate.

What is the SMILES notation for [1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl] acetate?

The canonical SMILES for [1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl] acetate is CC(=O)OC1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1.

What is the InChIKey of [1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl] acetate?

The InChIKey is INXKWYCNEYALER-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24ClFN4O4/c1-14(31)34-18-6-8-30(9-7-18)24(33)20(10-15-2-4-17(26)5-3-15)29-23(32)19-11-16-12-22(25)27-13-21(16)28-19/h2-5,11-13,18,20,28H,6-10H2,1H3,(H,29,32)/t20-/m0/s1.

What are the key properties of [1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl] acetate?

[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl] acetate has a molecular weight of 486.93 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl] acetate is sourced from PubChem (CID 59753732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).