2-[3-cyano-5-fluoro-1-(4-methoxyphenyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide

C23H18F3N5O3S — CID 66730625

About 2-[3-cyano-5-fluoro-1-(4-methoxyphenyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide

2-[3-cyano-5-fluoro-1-(4-methoxyphenyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide (PubChem CID 66730625) has the molecular formula C23H18F3N5O3S and a molecular weight of 501.49 g/mol. Its IUPAC name is 2-[3-cyano-5-fluoro-1-(4-methoxyphenyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide.

Molecular Properties

• Compound Name: 2-[3-cyano-5-fluoro-1-(4-methoxyphenyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide
• PubChem CID: 66730625
• Molecular Formula: C23H18F3N5O3S
• Molecular Weight: 501.49 g/mol
• Exact Mass: 501.11
• IUPAC Name: 2-[3-cyano-5-fluoro-1-(4-methoxyphenyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide
• SMILES: COc1ccc(-n2c(-c3ncc(S(=O)(=O)NC(CF)CF)cn3)c(C#N)c3cc(F)ccc32)cc1
• InChI: InChI=1S/C23H18F3N5O3S/c1-34-17-5-3-16(4-6-17)31-21-7-2-14(26)8-19(21)20(11-27)22(31)23-28-12-18(13-29-23)35(32,33)30-15(9-24)10-25/h2-8,12-13,15,30H,9-10H2,1H3
• InChIKey: HDSYHOVMTKNBKL-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 109.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-5-fluoro-1-(4-methoxyphenyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide?

The IUPAC name of 2-[3-cyano-5-fluoro-1-(4-methoxyphenyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide (CID 66730625) is 2-[3-cyano-5-fluoro-1-(4-methoxyphenyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide.

What is the SMILES notation for 2-[3-cyano-5-fluoro-1-(4-methoxyphenyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide?

The canonical SMILES for 2-[3-cyano-5-fluoro-1-(4-methoxyphenyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide is COc1ccc(-n2c(-c3ncc(S(=O)(=O)NC(CF)CF)cn3)c(C#N)c3cc(F)ccc32)cc1.

What is the InChIKey of 2-[3-cyano-5-fluoro-1-(4-methoxyphenyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide?

The InChIKey is HDSYHOVMTKNBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O3S/c1-34-17-5-3-16(4-6-17)31-21-7-2-14(26)8-19(21)20(11-27)22(31)23-28-12-18(13-29-23)35(32,33)30-15(9-24)10-25/h2-8,12-13,15,30H,9-10H2,1H3.

What are the key properties of 2-[3-cyano-5-fluoro-1-(4-methoxyphenyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide?

2-[3-cyano-5-fluoro-1-(4-methoxyphenyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide has a molecular weight of 501.49 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-5-fluoro-1-(4-methoxyphenyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyrimidine-5-sulfonamide is sourced from PubChem (CID 66730625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).