[3-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]methyl N-tert-butylcarbamate

C39H37F2N7O5 — CID 123255406

About [3-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]methyl N-tert-butylcarbamate

[3-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]methyl N-tert-butylcarbamate (PubChem CID 123255406) has the molecular formula C39H37F2N7O5 and a molecular weight of 721.77 g/mol. Its IUPAC name is [3-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]methyl N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [3-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]methyl N-tert-butylcarbamate
• PubChem CID: 123255406
• Molecular Formula: C39H37F2N7O5
• Molecular Weight: 721.77 g/mol
• Exact Mass: 721.28
• IUPAC Name: [3-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]methyl N-tert-butylcarbamate
• SMILES: CC(C)(C)NC(=O)OCc1cccc(-c2cccc(-n3c(=O)n(C4CCC(NC(=O)c5cn6cc(F)ccc6n5)CC4)c(=O)c4cc(F)cnc43)c2)c1
• InChI: InChI=1S/C39H37F2N7O5/c1-39(2,3)45-37(51)53-22-23-6-4-7-24(16-23)25-8-5-9-30(17-25)47-34-31(18-27(41)19-42-34)36(50)48(38(47)52)29-13-11-28(12-14-29)43-35(49)32-21-46-20-26(40)10-15-33(46)44-32/h4-10,15-21,28-29H,11-14,22H2,1-3H3,(H,43,49)(H,45,51)
• InChIKey: GBKFQBOPTWHERV-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 141.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.77
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]methyl N-tert-butylcarbamate?

The IUPAC name of [3-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]methyl N-tert-butylcarbamate (CID 123255406) is [3-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]methyl N-tert-butylcarbamate.

What is the SMILES notation for [3-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]methyl N-tert-butylcarbamate?

The canonical SMILES for [3-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]methyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCc1cccc(-c2cccc(-n3c(=O)n(C4CCC(NC(=O)c5cn6cc(F)ccc6n5)CC4)c(=O)c4cc(F)cnc43)c2)c1.

What is the InChIKey of [3-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]methyl N-tert-butylcarbamate?

The InChIKey is GBKFQBOPTWHERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F2N7O5/c1-39(2,3)45-37(51)53-22-23-6-4-7-24(16-23)25-8-5-9-30(17-25)47-34-31(18-27(41)19-42-34)36(50)48(38(47)52)29-13-11-28(12-14-29)43-35(49)32-21-46-20-26(40)10-15-33(46)44-32/h4-10,15-21,28-29H,11-14,22H2,1-3H3,(H,43,49)(H,45,51).

What are the key properties of [3-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]methyl N-tert-butylcarbamate?

[3-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]methyl N-tert-butylcarbamate has a molecular weight of 721.77 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 123255406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).