3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine

C30H29F2N5O3S — CID 90226287

About 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine

3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine (PubChem CID 90226287) has the molecular formula C30H29F2N5O3S and a molecular weight of 577.66 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
• PubChem CID: 90226287
• Molecular Formula: C30H29F2N5O3S
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.20
• IUPAC Name: 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
• SMILES: COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnn(C4CCN(C)CC4)c3)cc12
• InChI: InChI=1S/C30H29F2N5O3S/c1-19-4-6-24(7-5-19)41(38,39)37-18-27(25-13-22(31)14-28(32)29(25)40-3)26-12-20(15-33-30(26)37)21-16-34-36(17-21)23-8-10-35(2)11-9-23/h4-7,12-18,23H,8-11H2,1-3H3
• InChIKey: YJJKJMFTHNZIRW-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 82.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine (CID 90226287) is 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine is COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnn(C4CCN(C)CC4)c3)cc12.

What is the InChIKey of 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?

The InChIKey is YJJKJMFTHNZIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O3S/c1-19-4-6-24(7-5-19)41(38,39)37-18-27(25-13-22(31)14-28(32)29(25)40-3)26-12-20(15-33-30(26)37)21-16-34-36(17-21)23-8-10-35(2)11-9-23/h4-7,12-18,23H,8-11H2,1-3H3.

What are the key properties of 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?

3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 577.66 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).