3-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-(3-hydroxypropyl)piperidin-3-yl]azetidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]ethyl]-3-methylpiperidin-1-yl]cyclobutane-1-carboxylic acid

C53H64Cl4N12O3 — CID 163748996

About 3-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-(3-hydroxypropyl)piperidin-3-yl]azetidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]ethyl]-3-methylpiperidin-1-yl]cyclobutane-1-carboxylic acid

3-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-(3-hydroxypropyl)piperidin-3-yl]azetidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]ethyl]-3-methylpiperidin-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 163748996) has the molecular formula C53H64Cl4N12O3 and a molecular weight of 1058.99 g/mol. Its IUPAC name is 3-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-(3-hydroxypropyl)piperidin-3-yl]azetidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]ethyl]-3-methylpiperidin-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-(3-hydroxypropyl)piperidin-3-yl]azetidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]ethyl]-3-methylpiperidin-1-yl]cyclobutane-1-carboxylic acid
• PubChem CID: 163748996
• Molecular Formula: C53H64Cl4N12O3
• Molecular Weight: 1058.99 g/mol
• Exact Mass: 1056.40
• IUPAC Name: 3-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-(3-hydroxypropyl)piperidin-3-yl]azetidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]ethyl]-3-methylpiperidin-1-yl]cyclobutane-1-carboxylic acid
• SMILES: Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@]4(C)CC(C[C@H](c5ccc(Cl)cc5Cl)n5nc(C)c6ncc(N7CC([C@H]8CCCN(CCCO)C8)C7)nc65)CN(C5CC(C(=O)O)C5)C4)C3)cnc12
• InChI: InChI=1S/C53H64Cl4N12O3/c1-30-48-50(68(62-30)32(3)41-10-8-38(54)18-43(41)56)60-47(22-58-48)66-27-37(28-66)53(4)20-33(23-67(29-53)40-16-35(17-40)52(71)72)15-45(42-11-9-39(55)19-44(42)57)69-51-49(31(2)63-69)59-21-46(61-51)65-25-36(26-65)34-7-5-12-64(24-34)13-6-14-70/h8-11,18-19,21-22,32-37,40,45,70H,5-7,12-17,20,23-29H2,1-4H3,(H,71,72)/t32-,33?,34+,35?,40?,45-,53-/m1/s1
• InChIKey: LOJPBZHSXUEJKD-NOCXWILPSA-N
• XLogP: 9.64
• TPSA: 157.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.99
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-(3-hydroxypropyl)piperidin-3-yl]azetidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]ethyl]-3-methylpiperidin-1-yl]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-(3-hydroxypropyl)piperidin-3-yl]azetidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]ethyl]-3-methylpiperidin-1-yl]cyclobutane-1-carboxylic acid (CID 163748996) is 3-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-(3-hydroxypropyl)piperidin-3-yl]azetidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]ethyl]-3-methylpiperidin-1-yl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-(3-hydroxypropyl)piperidin-3-yl]azetidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]ethyl]-3-methylpiperidin-1-yl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-(3-hydroxypropyl)piperidin-3-yl]azetidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]ethyl]-3-methylpiperidin-1-yl]cyclobutane-1-carboxylic acid is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@]4(C)CC(C[C@H](c5ccc(Cl)cc5Cl)n5nc(C)c6ncc(N7CC([C@H]8CCCN(CCCO)C8)C7)nc65)CN(C5CC(C(=O)O)C5)C4)C3)cnc12.

What is the InChIKey of 3-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-(3-hydroxypropyl)piperidin-3-yl]azetidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]ethyl]-3-methylpiperidin-1-yl]cyclobutane-1-carboxylic acid?

The InChIKey is LOJPBZHSXUEJKD-NOCXWILPSA-N. The full InChI is InChI=1S/C53H64Cl4N12O3/c1-30-48-50(68(62-30)32(3)41-10-8-38(54)18-43(41)56)60-47(22-58-48)66-27-37(28-66)53(4)20-33(23-67(29-53)40-16-35(17-40)52(71)72)15-45(42-11-9-39(55)19-44(42)57)69-51-49(31(2)63-69)59-21-46(61-51)65-25-36(26-65)34-7-5-12-64(24-34)13-6-14-70/h8-11,18-19,21-22,32-37,40,45,70H,5-7,12-17,20,23-29H2,1-4H3,(H,71,72)/t32-,33?,34+,35?,40?,45-,53-/m1/s1.

What are the key properties of 3-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-(3-hydroxypropyl)piperidin-3-yl]azetidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]ethyl]-3-methylpiperidin-1-yl]cyclobutane-1-carboxylic acid?

3-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-(3-hydroxypropyl)piperidin-3-yl]azetidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]ethyl]-3-methylpiperidin-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 1058.99 g/mol, XLogP of 9.64, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[(2R)-2-(2,4-dichlorophenyl)-2-[6-[3-[(3R)-1-(3-hydroxypropyl)piperidin-3-yl]azetidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]ethyl]-3-methylpiperidin-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 163748996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).