N-[7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-4-yl]-3-[6-(2-chloro-4-fluorophenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium

C47H27Cl2F8N12O5S2+ — CID 170772559

About N-[7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-4-yl]-3-[6-(2-chloro-4-fluorophenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium

N-[7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-4-yl]-3-[6-(2-chloro-4-fluorophenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium (PubChem CID 170772559) has the molecular formula C47H27Cl2F8N12O5S2+ and a molecular weight of 1126.84 g/mol. Its IUPAC name is N-[7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-4-yl]-3-[6-(2-chloro-4-fluorophenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium.

Molecular Properties

• Compound Name: N-[7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-4-yl]-3-[6-(2-chloro-4-fluorophenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium
• PubChem CID: 170772559
• Molecular Formula: C47H27Cl2F8N12O5S2+
• Molecular Weight: 1126.84 g/mol
• Exact Mass: 1125.09
• IUPAC Name: N-[7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-4-yl]-3-[6-(2-chloro-4-fluorophenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium
• SMILES: COc1cc(-c2cc3c(s2)c(=O)n(-c2cnc([N+]#CCCn4c(=O)n(-c5cncc6nc(C(F)(F)F)n(C)c56)c(=O)c5sc(-c6ccc(F)cc6Cl)cc54)c4nc(C(F)(F)F)n(C)c24)c(=O)n3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C47H27Cl2F8N12O5S2/c1-64-35-26(62-42(64)46(52,53)54)17-59-18-29(35)68-40(70)37-27(15-32(75-37)21-7-6-20(50)12-23(21)48)67(45(68)73)11-5-9-60-39-34-36(65(2)43(63-34)47(55,56)57)30(19-61-39)69-41(71)38-28(66(44(69)72)10-4-8-58)16-33(76-38)22-13-31(74-3)25(51)14-24(22)49/h6-7,12-19H,4-5,10-11H2,1-3H3/q+1
• InChIKey: KFCXSNOVKPGSQH-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 186.80 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.84
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-4-yl]-3-[6-(2-chloro-4-fluorophenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium?

The IUPAC name of N-[7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-4-yl]-3-[6-(2-chloro-4-fluorophenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium (CID 170772559) is N-[7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-4-yl]-3-[6-(2-chloro-4-fluorophenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium.

What is the SMILES notation for N-[7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-4-yl]-3-[6-(2-chloro-4-fluorophenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium?

The canonical SMILES for N-[7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-4-yl]-3-[6-(2-chloro-4-fluorophenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium is COc1cc(-c2cc3c(s2)c(=O)n(-c2cnc([N+]#CCCn4c(=O)n(-c5cncc6nc(C(F)(F)F)n(C)c56)c(=O)c5sc(-c6ccc(F)cc6Cl)cc54)c4nc(C(F)(F)F)n(C)c24)c(=O)n3CCC#N)c(Cl)cc1F.

What is the InChIKey of N-[7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-4-yl]-3-[6-(2-chloro-4-fluorophenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium?

The InChIKey is KFCXSNOVKPGSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27Cl2F8N12O5S2/c1-64-35-26(62-42(64)46(52,53)54)17-59-18-29(35)68-40(70)37-27(15-32(75-37)21-7-6-20(50)12-23(21)48)67(45(68)73)11-5-9-60-39-34-36(65(2)43(63-34)47(55,56)57)30(19-61-39)69-41(71)38-28(66(44(69)72)10-4-8-58)16-33(76-38)22-13-31(74-3)25(51)14-24(22)49/h6-7,12-19H,4-5,10-11H2,1-3H3/q+1.

What are the key properties of N-[7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-4-yl]-3-[6-(2-chloro-4-fluorophenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium?

N-[7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-4-yl]-3-[6-(2-chloro-4-fluorophenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium has a molecular weight of 1126.84 g/mol, XLogP of 10.24, 9 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-4-yl]-3-[6-(2-chloro-4-fluorophenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium is sourced from PubChem (CID 170772559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).