methyl N-[2-[(3S)-3-[1-[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-(methoxycarbonylamino)ethyl]piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate

C52H58Cl4F6N14O4 — CID 134225460

About methyl N-[2-[(3S)-3-[1-[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-(methoxycarbonylamino)ethyl]piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate

methyl N-[2-[(3S)-3-[1-[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-(methoxycarbonylamino)ethyl]piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate (PubChem CID 134225460) has the molecular formula C52H58Cl4F6N14O4 and a molecular weight of 1198.93 g/mol. Its IUPAC name is methyl N-[2-[(3S)-3-[1-[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-(methoxycarbonylamino)ethyl]piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(3S)-3-[1-[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-(methoxycarbonylamino)ethyl]piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate
• PubChem CID: 134225460
• Molecular Formula: C52H58Cl4F6N14O4
• Molecular Weight: 1198.93 g/mol
• Exact Mass: 1196.34
• IUPAC Name: methyl N-[2-[(3S)-3-[1-[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-(methoxycarbonylamino)ethyl]piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate
• SMILES: COC(=O)NCCN1CCC[C@@H](C2CN(c3cnc4c(C(F)(F)F)nn([C@H](CC5C[C@H](C6CN(c7cnc8c(C(F)(F)F)nn([C@H](C)c9ccc(Cl)cc9Cl)c8n7)C6)CN(CCNC(=O)OC)C5)c5ccc(Cl)cc5Cl)c4n3)C2)C1
• InChI: InChI=1S/C52H58Cl4F6N14O4/c1-28(36-8-6-34(53)17-38(36)55)75-47-43(45(69-75)51(57,58)59)65-19-41(67-47)74-26-33(27-74)31-15-29(21-72(23-31)14-11-64-50(78)80-3)16-40(37-9-7-35(54)18-39(37)56)76-48-44(46(70-76)52(60,61)62)66-20-42(68-48)73-24-32(25-73)30-5-4-12-71(22-30)13-10-63-49(77)79-2/h6-9,17-20,28-33,40H,4-5,10-16,21-27H2,1-3H3,(H,63,77)(H,64,78)/t28-,29?,30-,31+,40-/m1/s1
• InChIKey: ATPTZKIHHYKDDS-SADVNWCDSA-N
• XLogP: 10.14
• TPSA: 176.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.93
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of methyl N-[2-[(3S)-3-[1-[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-(methoxycarbonylamino)ethyl]piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate (CID 134225460) is methyl N-[2-[(3S)-3-[1-[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-(methoxycarbonylamino)ethyl]piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate.

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

The canonical SMILES for methyl N-[2-[(3S)-3-[1-[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-(methoxycarbonylamino)ethyl]piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate is COC(=O)NCCN1CCC[C@@H](C2CN(c3cnc4c(C(F)(F)F)nn([C@H](CC5C[C@H](C6CN(c7cnc8c(C(F)(F)F)nn([C@H](C)c9ccc(Cl)cc9Cl)c8n7)C6)CN(CCNC(=O)OC)C5)c5ccc(Cl)cc5Cl)c4n3)C2)C1.

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

The InChIKey is ATPTZKIHHYKDDS-SADVNWCDSA-N. The full InChI is InChI=1S/C52H58Cl4F6N14O4/c1-28(36-8-6-34(53)17-38(36)55)75-47-43(45(69-75)51(57,58)59)65-19-41(67-47)74-26-33(27-74)31-15-29(21-72(23-31)14-11-64-50(78)80-3)16-40(37-9-7-35(54)18-39(37)56)76-48-44(46(70-76)52(60,61)62)66-20-42(68-48)73-24-32(25-73)30-5-4-12-71(22-30)13-10-63-49(77)79-2/h6-9,17-20,28-33,40H,4-5,10-16,21-27H2,1-3H3,(H,63,77)(H,64,78)/t28-,29?,30-,31+,40-/m1/s1.

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

methyl N-[2-[(3S)-3-[1-[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-(methoxycarbonylamino)ethyl]piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate has a molecular weight of 1198.93 g/mol, XLogP of 10.14, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(3S)-3-[1-[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-(methoxycarbonylamino)ethyl]piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 134225460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).