4-[1-benzylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;2-methyl-4-[1-(2-methylpropylsulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[1-methylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[3-(1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol

C74H73F3N16O10S3 — CID 160730514

About 4-[1-benzylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;2-methyl-4-[1-(2-methylpropylsulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[1-methylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[3-(1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol

4-[1-benzylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;2-methyl-4-[1-(2-methylpropylsulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[1-methylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[3-(1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol (PubChem CID 160730514) has the molecular formula C74H73F3N16O10S3 and a molecular weight of 1499.69 g/mol. Its IUPAC name is 4-[1-benzylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;2-methyl-4-[1-(2-methylpropylsulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[1-methylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[3-(1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[1-benzylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;2-methyl-4-[1-(2-methylpropylsulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[1-methylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[3-(1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol
• PubChem CID: 160730514
• Molecular Formula: C74H73F3N16O10S3
• Molecular Weight: 1499.69 g/mol
• Exact Mass: 1498.48
• IUPAC Name: 4-[1-benzylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;2-methyl-4-[1-(2-methylpropylsulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[1-methylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[3-(1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol
• SMILES: CC(C)(O)C#Cc1cc2c(-c3cn[nH]c3)cn(CC(F)(F)F)c2cn1.CC(C)(O)C#Cc1cc2c(-c3cn[nH]c3)cn(S(=O)(=O)Cc3ccccc3)c2cn1.CC(C)(O)C#Cc1cc2c(-c3cn[nH]c3)cn(S(C)(=O)=O)c2cn1.CC(C)CS(=O)(=O)n1cc(-c2cn[nH]c2)c2cc(C#CC(C)(C)O)ncc21
• InChI: InChI=1S/C22H20N4O3S.C19H22N4O3S.C17H15F3N4O.C16H16N4O3S/c1-22(2,27)9-8-18-10-19-20(17-11-24-25-12-17)14-26(21(19)13-23-18)30(28,29)15-16-6-4-3-5-7-16;1-13(2)12-27(25,26)23-11-17(14-8-21-22-9-14)16-7-15(20-10-18(16)23)5-6-19(3,4)24;1-16(2,25)4-3-12-5-13-14(11-6-22-23-7-11)9-24(10-17(18,19)20)15(13)8-21-12;1-16(2,21)5-4-12-6-13-14(11-7-18-19-8-11)10-20(24(3,22)23)15(13)9-17-12/h3-7,10-14,27H,15H2,1-2H3,(H,24,25);7-11,13,24H,12H2,1-4H3,(H,21,22);5-9,25H,10H2,1-2H3,(H,22,23);6-10,21H,1-3H3,(H,18,19)
• InChIKey: RUGTZYRINNTIDZ-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 369.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1499.69
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;2-methyl-4-[1-(2-methylpropylsulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[1-methylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[3-(1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol?

The IUPAC name of 4-[1-benzylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;2-methyl-4-[1-(2-methylpropylsulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[1-methylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[3-(1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol (CID 160730514) is 4-[1-benzylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;2-methyl-4-[1-(2-methylpropylsulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[1-methylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[3-(1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol.

What is the SMILES notation for 4-[1-benzylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;2-methyl-4-[1-(2-methylpropylsulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[1-methylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[3-(1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol?

The canonical SMILES for 4-[1-benzylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;2-methyl-4-[1-(2-methylpropylsulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[1-methylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[3-(1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol is CC(C)(O)C#Cc1cc2c(-c3cn[nH]c3)cn(CC(F)(F)F)c2cn1.CC(C)(O)C#Cc1cc2c(-c3cn[nH]c3)cn(S(=O)(=O)Cc3ccccc3)c2cn1.CC(C)(O)C#Cc1cc2c(-c3cn[nH]c3)cn(S(C)(=O)=O)c2cn1.CC(C)CS(=O)(=O)n1cc(-c2cn[nH]c2)c2cc(C#CC(C)(C)O)ncc21.

What is the InChIKey of 4-[1-benzylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;2-methyl-4-[1-(2-methylpropylsulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[1-methylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[3-(1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol?

The InChIKey is RUGTZYRINNTIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S.C19H22N4O3S.C17H15F3N4O.C16H16N4O3S/c1-22(2,27)9-8-18-10-19-20(17-11-24-25-12-17)14-26(21(19)13-23-18)30(28,29)15-16-6-4-3-5-7-16;1-13(2)12-27(25,26)23-11-17(14-8-21-22-9-14)16-7-15(20-10-18(16)23)5-6-19(3,4)24;1-16(2,25)4-3-12-5-13-14(11-6-22-23-7-11)9-24(10-17(18,19)20)15(13)8-21-12;1-16(2,21)5-4-12-6-13-14(11-7-18-19-8-11)10-20(24(3,22)23)15(13)9-17-12/h3-7,10-14,27H,15H2,1-2H3,(H,24,25);7-11,13,24H,12H2,1-4H3,(H,21,22);5-9,25H,10H2,1-2H3,(H,22,23);6-10,21H,1-3H3,(H,18,19).

What are the key properties of 4-[1-benzylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;2-methyl-4-[1-(2-methylpropylsulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[1-methylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[3-(1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol?

4-[1-benzylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;2-methyl-4-[1-(2-methylpropylsulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[1-methylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[3-(1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol has a molecular weight of 1499.69 g/mol, XLogP of 9.78, 12 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-benzylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;2-methyl-4-[1-(2-methylpropylsulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[1-methylsulfonyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol;2-methyl-4-[3-(1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol is sourced from PubChem (CID 160730514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).