N-[2-[2-[5-[6-amino-5-[2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]-2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N-methylacetamide

C46H42FN9O7 — CID 145491743

About N-[2-[2-[5-[6-amino-5-[2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]-2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N-methylacetamide

N-[2-[2-[5-[6-amino-5-[2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]-2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N-methylacetamide (PubChem CID 145491743) has the molecular formula C46H42FN9O7 and a molecular weight of 851.90 g/mol. Its IUPAC name is N-[2-[2-[5-[6-amino-5-[2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]-2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N-methylacetamide.

Molecular Properties

• Compound Name: N-[2-[2-[5-[6-amino-5-[2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]-2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N-methylacetamide
• PubChem CID: 145491743
• Molecular Formula: C46H42FN9O7
• Molecular Weight: 851.90 g/mol
• Exact Mass: 851.32
• IUPAC Name: N-[2-[2-[5-[6-amino-5-[2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]-2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N-methylacetamide
• SMILES: COc1ccc(F)cc1-c1c[nH]c2ncc(-c3cc(C(O)C(=O)N(C)CCOc4ccccc4-c4c[nH]c5ncc(-c6cnc(N)c(C(O)C(=O)N(C)C)c6)cc45)c[n+]([O-])c3)cc12
• InChI: InChI=1S/C46H42FN9O7/c1-54(2)45(59)41(58)35-16-26(18-49-42(35)48)25-14-33-36(21-52-43(33)50-19-25)31-7-5-6-8-39(31)63-12-11-55(3)46(60)40(57)29-13-28(23-56(61)24-29)27-15-34-37(22-53-44(34)51-20-27)32-17-30(47)9-10-38(32)62-4/h5-10,13-24,40-41,57-58H,11-12H2,1-4H3,(H2,48,49)(H,50,52)(H,51,53)
• InChIKey: CDEUDLWTQFYPED-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 222.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.90
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-[6-amino-5-[2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]-2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N-methylacetamide?

The IUPAC name of N-[2-[2-[5-[6-amino-5-[2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]-2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N-methylacetamide (CID 145491743) is N-[2-[2-[5-[6-amino-5-[2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]-2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N-methylacetamide.

What is the SMILES notation for N-[2-[2-[5-[6-amino-5-[2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]-2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N-methylacetamide?

The canonical SMILES for N-[2-[2-[5-[6-amino-5-[2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]-2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N-methylacetamide is COc1ccc(F)cc1-c1c[nH]c2ncc(-c3cc(C(O)C(=O)N(C)CCOc4ccccc4-c4c[nH]c5ncc(-c6cnc(N)c(C(O)C(=O)N(C)C)c6)cc45)c[n+]([O-])c3)cc12.

What is the InChIKey of N-[2-[2-[5-[6-amino-5-[2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]-2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N-methylacetamide?

The InChIKey is CDEUDLWTQFYPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42FN9O7/c1-54(2)45(59)41(58)35-16-26(18-49-42(35)48)25-14-33-36(21-52-43(33)50-19-25)31-7-5-6-8-39(31)63-12-11-55(3)46(60)40(57)29-13-28(23-56(61)24-29)27-15-34-37(22-53-44(34)51-20-27)32-17-30(47)9-10-38(32)62-4/h5-10,13-24,40-41,57-58H,11-12H2,1-4H3,(H2,48,49)(H,50,52)(H,51,53).

What are the key properties of N-[2-[2-[5-[6-amino-5-[2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]-2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N-methylacetamide?

N-[2-[2-[5-[6-amino-5-[2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]-2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N-methylacetamide has a molecular weight of 851.90 g/mol, XLogP of 5.56, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[5-[6-amino-5-[2-(dimethylamino)-1-hydroxy-2-oxoethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]-2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N-methylacetamide is sourced from PubChem (CID 145491743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).