methyl 3-[[2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetyl]amino]thiophene-2-carboxylate

C33H23F3N4O4S — CID 59130782

About methyl 3-[[2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetyl]amino]thiophene-2-carboxylate (PubChem CID 59130782) has the molecular formula C33H23F3N4O4S and a molecular weight of 628.63 g/mol. Its IUPAC name is methyl 3-[[2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetyl]amino]thiophene-2-carboxylate
• PubChem CID: 59130782
• Molecular Formula: C33H23F3N4O4S
• Molecular Weight: 628.63 g/mol
• Exact Mass: 628.14
• IUPAC Name: methyl 3-[[2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetyl]amino]thiophene-2-carboxylate
• SMILES: COC(=O)c1sccc1NC(=O)COc1cc(F)ccc1-c1ccc(Cn2ccc3nc(-c4cccc(F)c4F)nc-3c2)cc1
• InChI: InChI=1S/C33H23F3N4O4S/c1-43-33(42)31-26(12-14-45-31)37-29(41)18-44-28-15-21(34)9-10-22(28)20-7-5-19(6-8-20)16-40-13-11-25-27(17-40)39-32(38-25)23-3-2-4-24(35)30(23)36/h2-15,17H,16,18H2,1H3,(H,37,41)
• InChIKey: XSSTWQUMDHEYOZ-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.63
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetyl]amino]thiophene-2-carboxylate?

The IUPAC name of methyl 3-[[2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetyl]amino]thiophene-2-carboxylate (CID 59130782) is methyl 3-[[2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetyl]amino]thiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[[2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetyl]amino]thiophene-2-carboxylate?

The canonical SMILES for methyl 3-[[2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)COc1cc(F)ccc1-c1ccc(Cn2ccc3nc(-c4cccc(F)c4F)nc-3c2)cc1.

What is the InChIKey of methyl 3-[[2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetyl]amino]thiophene-2-carboxylate?

The InChIKey is XSSTWQUMDHEYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F3N4O4S/c1-43-33(42)31-26(12-14-45-31)37-29(41)18-44-28-15-21(34)9-10-22(28)20-7-5-19(6-8-20)16-40-13-11-25-27(17-40)39-32(38-25)23-3-2-4-24(35)30(23)36/h2-15,17H,16,18H2,1H3,(H,37,41).

What are the key properties of methyl 3-[[2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetyl]amino]thiophene-2-carboxylate?

methyl 3-[[2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 628.63 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[2-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-5-fluorophenoxy]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 59130782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).