tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

C40H39F2N7O6S — CID 159465879

About tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 159465879) has the molecular formula C40H39F2N7O6S and a molecular weight of 783.86 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 159465879
• Molecular Formula: C40H39F2N7O6S
• Molecular Weight: 783.86 g/mol
• Exact Mass: 783.27
• IUPAC Name: tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: COc1ncc(F)cc1CCc1ccc(C(=O)c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc23)c(F)n1
• InChI: InChI=1S/C40H39F2N7O6S/c1-40(2,3)55-39(51)47-16-14-30(15-17-47)48-23-27(21-45-48)26-19-33-34(24-49(37(33)43-20-26)56(52,53)31-8-6-5-7-9-31)35(50)32-13-12-29(46-36(32)42)11-10-25-18-28(41)22-44-38(25)54-4/h5-9,12-13,18-24,30H,10-11,14-17H2,1-4H3
• InChIKey: PDMFOMMEPCNFKO-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 151.40 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.86
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 159465879) is tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is COc1ncc(F)cc1CCc1ccc(C(=O)c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc23)c(F)n1.

What is the InChIKey of tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is PDMFOMMEPCNFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F2N7O6S/c1-40(2,3)55-39(51)47-16-14-30(15-17-47)48-23-27(21-45-48)26-19-33-34(24-49(37(33)43-20-26)56(52,53)31-8-6-5-7-9-31)35(50)32-13-12-29(46-36(32)42)11-10-25-18-28(41)22-44-38(25)54-4/h5-9,12-13,18-24,30H,10-11,14-17H2,1-4H3.

What are the key properties of tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 783.86 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[1-(benzenesulfonyl)-3-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159465879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).