3-[(3R)-3-[1-[1-[(1R)-2-[(5S)-5-[1-[1-[(1R)-1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-methylpiperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-1-ol

C49H61Cl3N12O — CID 142587381

About 3-[(3R)-3-[1-[1-[(1R)-2-[(5S)-5-[1-[1-[(1R)-1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-methylpiperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-1-ol

3-[(3R)-3-[1-[1-[(1R)-2-[(5S)-5-[1-[1-[(1R)-1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-methylpiperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-1-ol (PubChem CID 142587381) has the molecular formula C49H61Cl3N12O and a molecular weight of 940.47 g/mol. Its IUPAC name is 3-[(3R)-3-[1-[1-[(1R)-2-[(5S)-5-[1-[1-[(1R)-1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-methylpiperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[(3R)-3-[1-[1-[(1R)-2-[(5S)-5-[1-[1-[(1R)-1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-methylpiperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-1-ol
• PubChem CID: 142587381
• Molecular Formula: C49H61Cl3N12O
• Molecular Weight: 940.47 g/mol
• Exact Mass: 938.42
• IUPAC Name: 3-[(3R)-3-[1-[1-[(1R)-2-[(5S)-5-[1-[1-[(1R)-1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-methylpiperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-1-ol
• SMILES: Cc1cc(Cl)ccc1[C@@H](C)n1nc(C)c2ncc(N3CC([C@@H]4CC(C[C@H](c5ccc(Cl)cc5Cl)n5nc(C)c6ncc(N7CC([C@H]8CCCN(CCCO)C8)C7)nc65)CN(C)C4)C3)nc21
• InChI: InChI=1S/C49H61Cl3N12O/c1-29-16-38(50)9-11-40(29)32(4)63-48-46(30(2)57-63)53-20-44(55-48)62-27-37(28-62)35-17-33(22-59(5)23-35)18-43(41-12-10-39(51)19-42(41)52)64-49-47(31(3)58-64)54-21-45(56-49)61-25-36(26-61)34-8-6-13-60(24-34)14-7-15-65/h9-12,16,19-21,32-37,43,65H,6-8,13-15,17-18,22-28H2,1-5H3/t32-,33?,34+,35-,43-/m1/s1
• InChIKey: TWQIFFZIGWJICJ-YVHRJAIHSA-N
• XLogP: 8.68
• TPSA: 120.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.47
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[1-[1-[(1R)-2-[(5S)-5-[1-[1-[(1R)-1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-methylpiperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-1-ol?

The IUPAC name of 3-[(3R)-3-[1-[1-[(1R)-2-[(5S)-5-[1-[1-[(1R)-1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-methylpiperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-1-ol (CID 142587381) is 3-[(3R)-3-[1-[1-[(1R)-2-[(5S)-5-[1-[1-[(1R)-1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-methylpiperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-1-ol.

What is the SMILES notation for 3-[(3R)-3-[1-[1-[(1R)-2-[(5S)-5-[1-[1-[(1R)-1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-methylpiperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-1-ol?

The canonical SMILES for 3-[(3R)-3-[1-[1-[(1R)-2-[(5S)-5-[1-[1-[(1R)-1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-methylpiperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-1-ol is Cc1cc(Cl)ccc1[C@@H](C)n1nc(C)c2ncc(N3CC([C@@H]4CC(C[C@H](c5ccc(Cl)cc5Cl)n5nc(C)c6ncc(N7CC([C@H]8CCCN(CCCO)C8)C7)nc65)CN(C)C4)C3)nc21.

What is the InChIKey of 3-[(3R)-3-[1-[1-[(1R)-2-[(5S)-5-[1-[1-[(1R)-1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-methylpiperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-1-ol?

The InChIKey is TWQIFFZIGWJICJ-YVHRJAIHSA-N. The full InChI is InChI=1S/C49H61Cl3N12O/c1-29-16-38(50)9-11-40(29)32(4)63-48-46(30(2)57-63)53-20-44(55-48)62-27-37(28-62)35-17-33(22-59(5)23-35)18-43(41-12-10-39(51)19-42(41)52)64-49-47(31(3)58-64)54-21-45(56-49)61-25-36(26-61)34-8-6-13-60(24-34)14-7-15-65/h9-12,16,19-21,32-37,43,65H,6-8,13-15,17-18,22-28H2,1-5H3/t32-,33?,34+,35-,43-/m1/s1.

What are the key properties of 3-[(3R)-3-[1-[1-[(1R)-2-[(5S)-5-[1-[1-[(1R)-1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-methylpiperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-1-ol?

3-[(3R)-3-[1-[1-[(1R)-2-[(5S)-5-[1-[1-[(1R)-1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-methylpiperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-1-ol has a molecular weight of 940.47 g/mol, XLogP of 8.68, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[1-[1-[(1R)-2-[(5S)-5-[1-[1-[(1R)-1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-methylpiperidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-1-ol is sourced from PubChem (CID 142587381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).