methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-[1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]ethyl]carbamate

C53H62Cl4F6N14O4S — CID 134225307

About methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-[1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]ethyl]carbamate

methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-[1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]ethyl]carbamate (PubChem CID 134225307) has the molecular formula C53H62Cl4F6N14O4S and a molecular weight of 1247.04 g/mol. Its IUPAC name is methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-[1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-[1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]ethyl]carbamate
• PubChem CID: 134225307
• Molecular Formula: C53H62Cl4F6N14O4S
• Molecular Weight: 1247.04 g/mol
• Exact Mass: 1244.35
• IUPAC Name: methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-[1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]ethyl]carbamate
• SMILES: COC(=O)NCCN1CC(CC(c2ccc(Cl)cc2Cl)n2nc(C(F)(F)F)c3ncc(N4CC(C5CCCN(CCNS(=O)(=O)C(C)C)C5)C4)nc32)CC(C2CN(c3cnc4c(C(F)(F)F)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
• InChI: InChI=1S/C53H62Cl4F6N14O4S/c1-29(2)82(79,80)67-12-15-72-13-5-6-32(23-72)34-25-74(26-34)44-21-66-46-48(53(61,62)63)71-77(50(46)69-44)42(39-10-8-37(55)19-41(39)57)17-31-16-33(24-73(22-31)14-11-64-51(78)81-4)35-27-75(28-35)43-20-65-45-47(52(58,59)60)70-76(49(45)68-43)30(3)38-9-7-36(54)18-40(38)56/h7-10,18-21,29-35,42,67H,5-6,11-17,22-28H2,1-4H3,(H,64,78)
• InChIKey: QSNUGIJIIVPJMQ-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 184.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.04
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-[1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]ethyl]carbamate?

The IUPAC name of methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-[1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]ethyl]carbamate (CID 134225307) is methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-[1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-[1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-[1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]ethyl]carbamate is COC(=O)NCCN1CC(CC(c2ccc(Cl)cc2Cl)n2nc(C(F)(F)F)c3ncc(N4CC(C5CCCN(CCNS(=O)(=O)C(C)C)C5)C4)nc32)CC(C2CN(c3cnc4c(C(F)(F)F)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.

What is the InChIKey of methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-[1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]ethyl]carbamate?

The InChIKey is QSNUGIJIIVPJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62Cl4F6N14O4S/c1-29(2)82(79,80)67-12-15-72-13-5-6-32(23-72)34-25-74(26-34)44-21-66-46-48(53(61,62)63)71-77(50(46)69-44)42(39-10-8-37(55)19-41(39)57)17-31-16-33(24-73(22-31)14-11-64-51(78)81-4)35-27-75(28-35)43-20-65-45-47(52(58,59)60)70-76(49(45)68-43)30(3)38-9-7-36(54)18-40(38)56/h7-10,18-21,29-35,42,67H,5-6,11-17,22-28H2,1-4H3,(H,64,78).

What are the key properties of methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-[1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]ethyl]carbamate?

methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-[1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]ethyl]carbamate has a molecular weight of 1247.04 g/mol, XLogP of 10.11, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-[1-[2-(propan-2-ylsulfonylamino)ethyl]piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 134225307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).