3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methanesulfonyl chloride

C46H43ClF4N10O8S2 — CID 157410877

About 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methanesulfonyl chloride

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methanesulfonyl chloride (PubChem CID 157410877) has the molecular formula C46H43ClF4N10O8S2 and a molecular weight of 1039.49 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methanesulfonyl chloride.

Molecular Properties

• Compound Name: 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methanesulfonyl chloride
• PubChem CID: 157410877
• Molecular Formula: C46H43ClF4N10O8S2
• Molecular Weight: 1039.49 g/mol
• Exact Mass: 1038.23
• IUPAC Name: 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methanesulfonyl chloride
• SMILES: CS(=O)(=O)Cl.CS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)cn2)CC1.FC1(F)Oc2ccc(-c3c[nH]c4ncc(-c5cnn(C6CCNCC6)c5)cc34)cc2O1
• InChI: InChI=1S/C23H21F2N5O4S.C22H19F2N5O2.CH3ClO2S/c1-35(31,32)29-6-4-17(5-7-29)30-13-16(11-28-30)15-8-18-19(12-27-22(18)26-10-15)14-2-3-20-21(9-14)34-23(24,25)33-20;23-22(24)30-19-2-1-13(8-20(19)31-22)18-11-27-21-17(18)7-14(9-26-21)15-10-28-29(12-15)16-3-5-25-6-4-16;1-5(2,3)4/h2-3,8-13,17H,4-7H2,1H3,(H,26,27);1-2,7-12,16,25H,3-6H2,(H,26,27);1H3
• InChIKey: BOGVDYNZHYHQMC-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 213.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.49
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methanesulfonyl chloride?

The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methanesulfonyl chloride (CID 157410877) is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methanesulfonyl chloride.

What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methanesulfonyl chloride?

The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methanesulfonyl chloride is CS(=O)(=O)Cl.CS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)cn2)CC1.FC1(F)Oc2ccc(-c3c[nH]c4ncc(-c5cnn(C6CCNCC6)c5)cc34)cc2O1.

What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methanesulfonyl chloride?

The InChIKey is BOGVDYNZHYHQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O4S.C22H19F2N5O2.CH3ClO2S/c1-35(31,32)29-6-4-17(5-7-29)30-13-16(11-28-30)15-8-18-19(12-27-22(18)26-10-15)14-2-3-20-21(9-14)34-23(24,25)33-20;23-22(24)30-19-2-1-13(8-20(19)31-22)18-11-27-21-17(18)7-14(9-26-21)15-10-28-29(12-15)16-3-5-25-6-4-16;1-5(2,3)4/h2-3,8-13,17H,4-7H2,1H3,(H,26,27);1-2,7-12,16,25H,3-6H2,(H,26,27);1H3.

What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methanesulfonyl chloride?

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methanesulfonyl chloride has a molecular weight of 1039.49 g/mol, XLogP of 8.54, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methanesulfonyl chloride is sourced from PubChem (CID 157410877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).