2-[6-fluoro-7-[[2-[3-fluoro-5-[[[2-[6-fluoro-7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]acetyl]amino]methyl]-6-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]-N-methylacetamide

C42H36F4N14O2 — CID 123508154

About 2-[6-fluoro-7-[[2-[3-fluoro-5-[[[2-[6-fluoro-7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]acetyl]amino]methyl]-6-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]-N-methylacetamide

2-[6-fluoro-7-[[2-[3-fluoro-5-[[[2-[6-fluoro-7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]acetyl]amino]methyl]-6-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]-N-methylacetamide (PubChem CID 123508154) has the molecular formula C42H36F4N14O2 and a molecular weight of 844.84 g/mol. Its IUPAC name is 2-[6-fluoro-7-[[2-[3-fluoro-5-[[[2-[6-fluoro-7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]acetyl]amino]methyl]-6-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-fluoro-7-[[2-[3-fluoro-5-[[[2-[6-fluoro-7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]acetyl]amino]methyl]-6-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]-N-methylacetamide
• PubChem CID: 123508154
• Molecular Formula: C42H36F4N14O2
• Molecular Weight: 844.84 g/mol
• Exact Mass: 844.31
• IUPAC Name: 2-[6-fluoro-7-[[2-[3-fluoro-5-[[[2-[6-fluoro-7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]acetyl]amino]methyl]-6-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]-N-methylacetamide
• SMILES: CNC(=O)Cn1cc2ncc(F)c(Nc3cc(-c4nc(C)c(CNC(=O)Cn5ncc6ncc(F)c(Nc7cc(-c8nc(C)ccc8F)ncc7C)c65)cc4F)ncc3C)c2n1
• InChI: InChI=1S/C42H36F4N14O2/c1-20-11-49-32(9-29(20)56-39-27(45)14-51-34-17-59(58-41(34)39)18-35(61)47-5)38-26(44)8-24(23(4)55-38)13-52-36(62)19-60-42-33(16-53-60)50-15-28(46)40(42)57-30-10-31(48-12-21(30)2)37-25(43)7-6-22(3)54-37/h6-12,14-17H,13,18-19H2,1-5H3,(H,47,61)(H,49,56)(H,52,62)(H,48,50,57)
• InChIKey: AINLZWKACQHRBI-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 195.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.84
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-7-[[2-[3-fluoro-5-[[[2-[6-fluoro-7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]acetyl]amino]methyl]-6-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]-N-methylacetamide?

The IUPAC name of 2-[6-fluoro-7-[[2-[3-fluoro-5-[[[2-[6-fluoro-7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]acetyl]amino]methyl]-6-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]-N-methylacetamide (CID 123508154) is 2-[6-fluoro-7-[[2-[3-fluoro-5-[[[2-[6-fluoro-7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]acetyl]amino]methyl]-6-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]-N-methylacetamide.

What is the SMILES notation for 2-[6-fluoro-7-[[2-[3-fluoro-5-[[[2-[6-fluoro-7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]acetyl]amino]methyl]-6-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]-N-methylacetamide?

The canonical SMILES for 2-[6-fluoro-7-[[2-[3-fluoro-5-[[[2-[6-fluoro-7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]acetyl]amino]methyl]-6-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]-N-methylacetamide is CNC(=O)Cn1cc2ncc(F)c(Nc3cc(-c4nc(C)c(CNC(=O)Cn5ncc6ncc(F)c(Nc7cc(-c8nc(C)ccc8F)ncc7C)c65)cc4F)ncc3C)c2n1.

What is the InChIKey of 2-[6-fluoro-7-[[2-[3-fluoro-5-[[[2-[6-fluoro-7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]acetyl]amino]methyl]-6-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]-N-methylacetamide?

The InChIKey is AINLZWKACQHRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F4N14O2/c1-20-11-49-32(9-29(20)56-39-27(45)14-51-34-17-59(58-41(34)39)18-35(61)47-5)38-26(44)8-24(23(4)55-38)13-52-36(62)19-60-42-33(16-53-60)50-15-28(46)40(42)57-30-10-31(48-12-21(30)2)37-25(43)7-6-22(3)54-37/h6-12,14-17H,13,18-19H2,1-5H3,(H,47,61)(H,49,56)(H,52,62)(H,48,50,57).

What are the key properties of 2-[6-fluoro-7-[[2-[3-fluoro-5-[[[2-[6-fluoro-7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]acetyl]amino]methyl]-6-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]-N-methylacetamide?

2-[6-fluoro-7-[[2-[3-fluoro-5-[[[2-[6-fluoro-7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]acetyl]amino]methyl]-6-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]-N-methylacetamide has a molecular weight of 844.84 g/mol, XLogP of 6.43, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-fluoro-7-[[2-[3-fluoro-5-[[[2-[6-fluoro-7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]acetyl]amino]methyl]-6-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]-N-methylacetamide is sourced from PubChem (CID 123508154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).