3-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide

C52H62Cl4F3N15O4S2 — CID 134225489

About 3-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide

3-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide (PubChem CID 134225489) has the molecular formula C52H62Cl4F3N15O4S2 and a molecular weight of 1224.11 g/mol. Its IUPAC name is 3-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: 3-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide
• PubChem CID: 134225489
• Molecular Formula: C52H62Cl4F3N15O4S2
• Molecular Weight: 1224.11 g/mol
• Exact Mass: 1221.33
• IUPAC Name: 3-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide
• SMILES: CC(C)S(=O)(=O)NCCN1CC(C[C@H](c2ccc(Cl)cc2Cl)n2nc(C#N)c3ncc(N4CC([C@@H]5CCCN(CCCS(N)(=O)=O)C5)C4)nc32)C[C@H](C2CN(c3cnc4c(C(F)(F)F)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
• InChI: InChI=1S/C52H62Cl4F3N15O4S2/c1-30(2)80(77,78)64-11-14-70-23-32(16-34(25-70)36-28-72(29-36)46-22-63-48-49(52(57,58)59)68-73(51(48)66-46)31(3)39-9-7-37(53)18-41(39)55)17-44(40-10-8-38(54)19-42(40)56)74-50-47(43(20-60)67-74)62-21-45(65-50)71-26-35(27-71)33-6-4-12-69(24-33)13-5-15-79(61,75)76/h7-10,18-19,21-22,30-36,44,64H,4-6,11-17,23-29H2,1-3H3,(H2,61,75,76)/t31-,32?,33-,34+,44-/m1/s1
• InChIKey: APNGUHMBAJTTPO-RDQVYLIYSA-N
• XLogP: 8.29
• TPSA: 230.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.11
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide?

The IUPAC name of 3-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide (CID 134225489) is 3-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide.

What is the SMILES notation for 3-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide?

The canonical SMILES for 3-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide is CC(C)S(=O)(=O)NCCN1CC(C[C@H](c2ccc(Cl)cc2Cl)n2nc(C#N)c3ncc(N4CC([C@@H]5CCCN(CCCS(N)(=O)=O)C5)C4)nc32)C[C@H](C2CN(c3cnc4c(C(F)(F)F)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.

What is the InChIKey of 3-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide?

The InChIKey is APNGUHMBAJTTPO-RDQVYLIYSA-N. The full InChI is InChI=1S/C52H62Cl4F3N15O4S2/c1-30(2)80(77,78)64-11-14-70-23-32(16-34(25-70)36-28-72(29-36)46-22-63-48-49(52(57,58)59)68-73(51(48)66-46)31(3)39-9-7-37(53)18-41(39)55)17-44(40-10-8-38(54)19-42(40)56)74-50-47(43(20-60)67-74)62-21-45(65-50)71-26-35(27-71)33-6-4-12-69(24-33)13-5-15-79(61,75)76/h7-10,18-19,21-22,30-36,44,64H,4-6,11-17,23-29H2,1-3H3,(H2,61,75,76)/t31-,32?,33-,34+,44-/m1/s1.

What are the key properties of 3-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide?

3-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide has a molecular weight of 1224.11 g/mol, XLogP of 8.29, 19 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide is sourced from PubChem (CID 134225489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).