tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate

C29H28F2N4O5 — CID 89114128

About tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 89114128) has the molecular formula C29H28F2N4O5 and a molecular weight of 550.56 g/mol. Its IUPAC name is tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 89114128
• Molecular Formula: C29H28F2N4O5
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.20
• IUPAC Name: tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: COCOC(C)(C#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncc(-c3cnn(C)c3)c(F)c12)c1cccc(F)c1
• InChI: InChI=1S/C29H28F2N4O5/c1-28(2,3)40-27(37)35-16-22(24-25(31)21(14-32-26(24)35)18-13-33-34(5)15-18)23(36)10-11-29(4,39-17-38-6)19-8-7-9-20(30)12-19/h7-9,12-16H,17H2,1-6H3
• InChIKey: WNCKWWALHQYSFV-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 97.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate (CID 89114128) is tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate is COCOC(C)(C#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncc(-c3cnn(C)c3)c(F)c12)c1cccc(F)c1.

What is the InChIKey of tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is WNCKWWALHQYSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O5/c1-28(2,3)40-27(37)35-16-22(24-25(31)21(14-32-26(24)35)18-13-33-34(5)15-18)23(36)10-11-29(4,39-17-38-6)19-8-7-9-20(30)12-19/h7-9,12-16H,17H2,1-6H3.

What are the key properties of tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?

tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 550.56 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-fluoro-3-[4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 89114128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).