2-[3-[3-[7-[1-[3-(cyanomethyl)-3-[4,6-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-1-yl]sulfonylethyl]pyrrolo[2,3-d]pyrimidin-4-yl]-4,6-difluoroindol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile

C43H36F4N12O4S2 — CID 118259072

About 2-[3-[3-[7-[1-[3-(cyanomethyl)-3-[4,6-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-1-yl]sulfonylethyl]pyrrolo[2,3-d]pyrimidin-4-yl]-4,6-difluoroindol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile

2-[3-[3-[7-[1-[3-(cyanomethyl)-3-[4,6-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-1-yl]sulfonylethyl]pyrrolo[2,3-d]pyrimidin-4-yl]-4,6-difluoroindol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile (PubChem CID 118259072) has the molecular formula C43H36F4N12O4S2 and a molecular weight of 924.97 g/mol. Its IUPAC name is 2-[3-[3-[7-[1-[3-(cyanomethyl)-3-[4,6-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-1-yl]sulfonylethyl]pyrrolo[2,3-d]pyrimidin-4-yl]-4,6-difluoroindol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[3-[7-[1-[3-(cyanomethyl)-3-[4,6-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-1-yl]sulfonylethyl]pyrrolo[2,3-d]pyrimidin-4-yl]-4,6-difluoroindol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile
• PubChem CID: 118259072
• Molecular Formula: C43H36F4N12O4S2
• Molecular Weight: 924.97 g/mol
• Exact Mass: 924.24
• IUPAC Name: 2-[3-[3-[7-[1-[3-(cyanomethyl)-3-[4,6-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-1-yl]sulfonylethyl]pyrrolo[2,3-d]pyrimidin-4-yl]-4,6-difluoroindol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile
• SMILES: CCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4C(C)S(=O)(=O)N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)c5c(F)cc(F)cc54)C3)c3c(F)cc(F)cc32)C1
• InChI: InChI=1S/C43H36F4N12O4S2/c1-3-12-64(60,61)55-19-42(20-55,6-8-48)58-18-31(37-33(47)14-27(45)16-35(37)58)39-29-5-11-57(41(29)54-24-52-39)25(2)65(62,63)56-21-43(22-56,7-9-49)59-17-30(36-32(46)13-26(44)15-34(36)59)38-28-4-10-50-40(28)53-23-51-38/h4-5,10-11,13-18,23-25H,3,6-7,12,19-22H2,1-2H3,(H,50,51,53)
• InChIKey: MXNBVDIDWJYBHL-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 204.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.97
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[7-[1-[3-(cyanomethyl)-3-[4,6-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-1-yl]sulfonylethyl]pyrrolo[2,3-d]pyrimidin-4-yl]-4,6-difluoroindol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile?

The IUPAC name of 2-[3-[3-[7-[1-[3-(cyanomethyl)-3-[4,6-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-1-yl]sulfonylethyl]pyrrolo[2,3-d]pyrimidin-4-yl]-4,6-difluoroindol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile (CID 118259072) is 2-[3-[3-[7-[1-[3-(cyanomethyl)-3-[4,6-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-1-yl]sulfonylethyl]pyrrolo[2,3-d]pyrimidin-4-yl]-4,6-difluoroindol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-[3-[7-[1-[3-(cyanomethyl)-3-[4,6-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-1-yl]sulfonylethyl]pyrrolo[2,3-d]pyrimidin-4-yl]-4,6-difluoroindol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[3-[3-[7-[1-[3-(cyanomethyl)-3-[4,6-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-1-yl]sulfonylethyl]pyrrolo[2,3-d]pyrimidin-4-yl]-4,6-difluoroindol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile is CCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4C(C)S(=O)(=O)N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)c5c(F)cc(F)cc54)C3)c3c(F)cc(F)cc32)C1.

What is the InChIKey of 2-[3-[3-[7-[1-[3-(cyanomethyl)-3-[4,6-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-1-yl]sulfonylethyl]pyrrolo[2,3-d]pyrimidin-4-yl]-4,6-difluoroindol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile?

The InChIKey is MXNBVDIDWJYBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36F4N12O4S2/c1-3-12-64(60,61)55-19-42(20-55,6-8-48)58-18-31(37-33(47)14-27(45)16-35(37)58)39-29-5-11-57(41(29)54-24-52-39)25(2)65(62,63)56-21-43(22-56,7-9-49)59-17-30(36-32(46)13-26(44)15-34(36)59)38-28-4-10-50-40(28)53-23-51-38/h4-5,10-11,13-18,23-25H,3,6-7,12,19-22H2,1-2H3,(H,50,51,53).

What are the key properties of 2-[3-[3-[7-[1-[3-(cyanomethyl)-3-[4,6-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-1-yl]sulfonylethyl]pyrrolo[2,3-d]pyrimidin-4-yl]-4,6-difluoroindol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile?

2-[3-[3-[7-[1-[3-(cyanomethyl)-3-[4,6-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-1-yl]sulfonylethyl]pyrrolo[2,3-d]pyrimidin-4-yl]-4,6-difluoroindol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile has a molecular weight of 924.97 g/mol, XLogP of 6.64, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[7-[1-[3-(cyanomethyl)-3-[4,6-difluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-1-yl]sulfonylethyl]pyrrolo[2,3-d]pyrimidin-4-yl]-4,6-difluoroindol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile is sourced from PubChem (CID 118259072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).