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

C28H33ClFN5O4 — CID 59753517

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

tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-methylamino]piperidine-1-carboxylate (PubChem CID 59753517) has the molecular formula C28H33ClFN5O4 and a molecular weight of 558.05 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-methylamino]piperidine-1-carboxylate
• PubChem CID: 59753517
• Molecular Formula: C28H33ClFN5O4
• Molecular Weight: 558.05 g/mol
• Exact Mass: 557.22
• IUPAC Name: tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-methylamino]piperidine-1-carboxylate
• SMILES: CN(C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1)C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C28H33ClFN5O4/c1-28(2,3)39-27(38)35-11-9-20(10-12-35)34(4)26(37)22(13-17-5-7-19(30)8-6-17)33-25(36)21-14-18-15-24(29)31-16-23(18)32-21/h5-8,14-16,20,22,32H,9-13H2,1-4H3,(H,33,36)/t22-/m0/s1
• InChIKey: APDWBPYFWHJSOS-QFIPXVFZSA-N
• XLogP: 4.55
• TPSA: 107.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.05
LogP ≤ 5	4.55
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 tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-methylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-methylamino]piperidine-1-carboxylate (CID 59753517) is tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-methylamino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-methylamino]piperidine-1-carboxylate is CN(C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1)C1CCN(C(=O)OC(C)(C)C)CC1.

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

The InChIKey is APDWBPYFWHJSOS-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H33ClFN5O4/c1-28(2,3)39-27(38)35-11-9-20(10-12-35)34(4)26(37)22(13-17-5-7-19(30)8-6-17)33-25(36)21-14-18-15-24(29)31-16-23(18)32-21/h5-8,14-16,20,22,32H,9-13H2,1-4H3,(H,33,36)/t22-/m0/s1.

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

tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-methylamino]piperidine-1-carboxylate has a molecular weight of 558.05 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 59753517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).