tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;5-fluoro-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-fluoro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine

C46H42F4N9O5+ — CID 159199679

About tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;5-fluoro-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-fluoro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine

tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;5-fluoro-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-fluoro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 159199679) has the molecular formula C46H42F4N9O5+ and a molecular weight of 876.89 g/mol. Its IUPAC name is tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;5-fluoro-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-fluoro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;5-fluoro-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-fluoro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 159199679
• Molecular Formula: C46H42F4N9O5+
• Molecular Weight: 876.89 g/mol
• Exact Mass: 876.32
• IUPAC Name: tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;5-fluoro-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-fluoro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: COc1ccc(CCc2ccc(Cc3c[nH]c4ncc(F)cc34)c(F)n2)cn1.COc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(C=O)c(F)n2)cn1.Fc1cnc2c(c1)C=[C+]N2
• InChI: InChI=1S/C21H18F2N4O.C18H20FN3O4.C7H4FN2/c1-28-19-7-3-13(10-24-19)2-5-17-6-4-14(20(23)27-17)8-15-11-25-21-18(15)9-16(22)12-26-21;1-18(2,3)26-17(24)22(10-12-5-8-15(25-4)20-9-12)14-7-6-13(11-23)16(19)21-14;8-6-3-5-1-2-9-7(5)10-4-6/h3-4,6-7,9-12H,2,5,8H2,1H3,(H,25,26);5-9,11H,10H2,1-4H3;1,3-4H,(H,9,10)/q;;+1
• InChIKey: KPCYSRPQLRZDDU-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 170.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.89
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;5-fluoro-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-fluoro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;5-fluoro-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-fluoro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 159199679) is tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;5-fluoro-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-fluoro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;5-fluoro-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-fluoro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;5-fluoro-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-fluoro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine is COc1ccc(CCc2ccc(Cc3c[nH]c4ncc(F)cc34)c(F)n2)cn1.COc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(C=O)c(F)n2)cn1.Fc1cnc2c(c1)C=[C+]N2.

What is the InChIKey of tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;5-fluoro-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-fluoro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is KPCYSRPQLRZDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O.C18H20FN3O4.C7H4FN2/c1-28-19-7-3-13(10-24-19)2-5-17-6-4-14(20(23)27-17)8-15-11-25-21-18(15)9-16(22)12-26-21;1-18(2,3)26-17(24)22(10-12-5-8-15(25-4)20-9-12)14-7-6-13(11-23)16(19)21-14;8-6-3-5-1-2-9-7(5)10-4-6/h3-4,6-7,9-12H,2,5,8H2,1H3,(H,25,26);5-9,11H,10H2,1-4H3;1,3-4H,(H,9,10)/q;;+1.

What are the key properties of tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;5-fluoro-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-fluoro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?

tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;5-fluoro-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-fluoro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 876.89 g/mol, XLogP of 8.81, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]carbamate;5-fluoro-1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;5-fluoro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159199679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).