3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine

C80H80F3N9O5S4 — CID 162257235

About 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine

3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 162257235) has the molecular formula C80H80F3N9O5S4 and a molecular weight of 1432.84 g/mol. Its IUPAC name is 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 162257235
• Molecular Formula: C80H80F3N9O5S4
• Molecular Weight: 1432.84 g/mol
• Exact Mass: 1431.51
• IUPAC Name: 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: COc1c(F)cccc1-c1c[nH]c2ncc(-c3ccc(C(C)N4CCCCC4)s3)cc12.COc1c(F)cccc1-c1c[nH]c2ncc(-c3ccc(CN4CCCCC4)s3)cc12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCCCC4)s3)cc12
• InChI: InChI=1S/C31H30FN3O3S2.C25H26FN3OS.C24H24FN3OS/c1-21-9-12-24(13-10-21)40(36,37)35-20-27(25-7-6-8-28(32)30(25)38-2)26-17-22(18-33-31(26)35)29-14-11-23(39-29)19-34-15-4-3-5-16-34;1-16(29-11-4-3-5-12-29)22-9-10-23(31-22)17-13-19-20(15-28-25(19)27-14-17)18-7-6-8-21(26)24(18)30-2;1-29-23-18(6-5-7-21(23)25)20-14-27-24-19(20)12-16(13-26-24)22-9-8-17(30-22)15-28-10-3-2-4-11-28/h6-14,17-18,20H,3-5,15-16,19H2,1-2H3;6-10,13-16H,3-5,11-12H2,1-2H3,(H,27,28);5-9,12-14H,2-4,10-11,15H2,1H3,(H,26,27)
• InChIKey: ZYTIJZJEALYYKW-UHFFFAOYSA-N
• XLogP: 19.86
• TPSA: 146.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1432.84
LogP ≤ 5	19.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (CID 162257235) is 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is COc1c(F)cccc1-c1c[nH]c2ncc(-c3ccc(C(C)N4CCCCC4)s3)cc12.COc1c(F)cccc1-c1c[nH]c2ncc(-c3ccc(CN4CCCCC4)s3)cc12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCCCC4)s3)cc12.

What is the InChIKey of 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is ZYTIJZJEALYYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O3S2.C25H26FN3OS.C24H24FN3OS/c1-21-9-12-24(13-10-21)40(36,37)35-20-27(25-7-6-8-28(32)30(25)38-2)26-17-22(18-33-31(26)35)29-14-11-23(39-29)19-34-15-4-3-5-16-34;1-16(29-11-4-3-5-12-29)22-9-10-23(31-22)17-13-19-20(15-28-25(19)27-14-17)18-7-6-8-21(26)24(18)30-2;1-29-23-18(6-5-7-21(23)25)20-14-27-24-19(20)12-16(13-26-24)22-9-8-17(30-22)15-28-10-3-2-4-11-28/h6-14,17-18,20H,3-5,15-16,19H2,1-2H3;6-10,13-16H,3-5,11-12H2,1-2H3,(H,27,28);5-9,12-14H,2-4,10-11,15H2,1H3,(H,26,27).

What are the key properties of 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?

3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1432.84 g/mol, XLogP of 19.86, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162257235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).