3-fluoro-2-[(2-fluoroacetyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

C32H28F2N4O5S — CID 70999899

About 3-fluoro-2-[(2-fluoroacetyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

3-fluoro-2-[(2-fluoroacetyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 70999899) has the molecular formula C32H28F2N4O5S and a molecular weight of 618.66 g/mol. Its IUPAC name is 3-fluoro-2-[(2-fluoroacetyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-fluoro-2-[(2-fluoroacetyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
• PubChem CID: 70999899
• Molecular Formula: C32H28F2N4O5S
• Molecular Weight: 618.66 g/mol
• Exact Mass: 618.17
• IUPAC Name: 3-fluoro-2-[(2-fluoroacetyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
• SMILES: COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(F)c(NC(=O)CF)c(C(=O)N(C)C)c3)cc12
• InChI: InChI=1S/C32H28F2N4O5S/c1-19-9-11-22(12-10-19)44(41,42)38-18-26(23-7-5-6-8-28(23)43-4)24-14-21(17-35-31(24)38)20-13-25(32(40)37(2)3)30(27(34)15-20)36-29(39)16-33/h5-15,17-18H,16H2,1-4H3,(H,36,39)
• InChIKey: GNVXOQJOMZVLEE-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(2-fluoroacetyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?

The IUPAC name of 3-fluoro-2-[(2-fluoroacetyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 70999899) is 3-fluoro-2-[(2-fluoroacetyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-fluoro-2-[(2-fluoroacetyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 3-fluoro-2-[(2-fluoroacetyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(F)c(NC(=O)CF)c(C(=O)N(C)C)c3)cc12.

What is the InChIKey of 3-fluoro-2-[(2-fluoroacetyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?

The InChIKey is GNVXOQJOMZVLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N4O5S/c1-19-9-11-22(12-10-19)44(41,42)38-18-26(23-7-5-6-8-28(23)43-4)24-14-21(17-35-31(24)38)20-13-25(32(40)37(2)3)30(27(34)15-20)36-29(39)16-33/h5-15,17-18H,16H2,1-4H3,(H,36,39).

What are the key properties of 3-fluoro-2-[(2-fluoroacetyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?

3-fluoro-2-[(2-fluoroacetyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 618.66 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-[(2-fluoroacetyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 70999899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).