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

C34H23F5N4O4S — CID 59130778

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

methyl 3-[[2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]acetyl]amino]thiophene-2-carboxylate (PubChem CID 59130778) has the molecular formula C34H23F5N4O4S and a molecular weight of 678.64 g/mol. Its IUPAC name is methyl 3-[[2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]acetyl]amino]thiophene-2-carboxylate
• PubChem CID: 59130778
• Molecular Formula: C34H23F5N4O4S
• Molecular Weight: 678.64 g/mol
• Exact Mass: 678.14
• IUPAC Name: methyl 3-[[2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]acetyl]amino]thiophene-2-carboxylate
• SMILES: COC(=O)c1sccc1NC(=O)COc1ccc(-c2ccc(Cn3ccc4nc(-c5cccc(F)c5F)nc-4c3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C34H23F5N4O4S/c1-46-33(45)31-27(12-14-48-31)40-29(44)18-47-21-9-10-22(24(15-21)34(37,38)39)20-7-5-19(6-8-20)16-43-13-11-26-28(17-43)42-32(41-26)23-3-2-4-25(35)30(23)36/h2-15,17H,16,18H2,1H3,(H,40,44)
• InChIKey: PZLBTHYOJWXUGD-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.64
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]acetyl]amino]thiophene-2-carboxylate (CID 59130778) is methyl 3-[[2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]acetyl]amino]thiophene-2-carboxylate.

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

The canonical SMILES for methyl 3-[[2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)COc1ccc(-c2ccc(Cn3ccc4nc(-c5cccc(F)c5F)nc-4c3)cc2)c(C(F)(F)F)c1.

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

The InChIKey is PZLBTHYOJWXUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23F5N4O4S/c1-46-33(45)31-27(12-14-48-31)40-29(44)18-47-21-9-10-22(24(15-21)34(37,38)39)20-7-5-19(6-8-20)16-43-13-11-26-28(17-43)42-32(41-26)23-3-2-4-25(35)30(23)36/h2-15,17H,16,18H2,1H3,(H,40,44).

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

methyl 3-[[2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 678.64 g/mol, XLogP of 7.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 59130778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).