ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate

C25H26ClFN4O4 — CID 59753750

About ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate

ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate (PubChem CID 59753750) has the molecular formula C25H26ClFN4O4 and a molecular weight of 500.96 g/mol. Its IUPAC name is ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate
• PubChem CID: 59753750
• Molecular Formula: C25H26ClFN4O4
• Molecular Weight: 500.96 g/mol
• Exact Mass: 500.16
• IUPAC Name: ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1
• InChI: InChI=1S/C25H26ClFN4O4/c1-2-35-25(34)16-7-9-31(10-8-16)24(33)20(11-15-3-5-18(27)6-4-15)30-23(32)19-12-17-13-22(26)28-14-21(17)29-19/h3-6,12-14,16,20,29H,2,7-11H2,1H3,(H,30,32)/t20-/m0/s1
• InChIKey: MOJJJGPUFHWPKG-FQEVSTJZSA-N
• XLogP: 3.50
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.96
LogP ≤ 5	3.50
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 ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate (CID 59753750) is ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1.

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

The InChIKey is MOJJJGPUFHWPKG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26ClFN4O4/c1-2-35-25(34)16-7-9-31(10-8-16)24(33)20(11-15-3-5-18(27)6-4-15)30-23(32)19-12-17-13-22(26)28-14-21(17)29-19/h3-6,12-14,16,20,29H,2,7-11H2,1H3,(H,30,32)/t20-/m0/s1.

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

ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate has a molecular weight of 500.96 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 59753750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).