2-[1-[1-[1-[2-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-(2-carboxy-2-methoxyethyl)pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid

C83H99Cl6FN18O7 — CID 134341459

About 2-[1-[1-[1-[2-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-(2-carboxy-2-methoxyethyl)pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid

2-[1-[1-[1-[2-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-(2-carboxy-2-methoxyethyl)pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 134341459) has the molecular formula C83H99Cl6FN18O7 and a molecular weight of 1692.54 g/mol. Its IUPAC name is 2-[1-[1-[1-[2-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-(2-carboxy-2-methoxyethyl)pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[1-[1-[2-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-(2-carboxy-2-methoxyethyl)pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 134341459
• Molecular Formula: C83H99Cl6FN18O7
• Molecular Weight: 1692.54 g/mol
• Exact Mass: 1688.61
• IUPAC Name: 2-[1-[1-[1-[2-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-(2-carboxy-2-methoxyethyl)pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid
• SMILES: COC(CC1CC(CC(c2ccc(Cl)cc2Cl)n2nc(C)c3ncc(N4CCC(N5CCCC5C5CC5C(=O)O)C(C)C4)nc32)CN1C1CCN(c2cnc3c(C)nn(C(CC4CC(CC(F)C(=O)O)N(C5CCN(c6cnc7c(C)nn(C(C)c8ccc(Cl)cc8Cl)c7n6)CC5C)C4)c4ccc(Cl)cc4Cl)c3n2)CC1C)C(=O)O
• InChI: InChI=1S/C83H99Cl6FN18O7/c1-42-37-100(21-17-65(42)103-20-9-10-68(103)59-33-60(59)81(109)110)73-35-92-76-47(6)99-108(79(76)95-73)70(58-16-13-53(86)30-63(58)89)27-50-25-55(32-71(115-8)83(113)114)105(41-50)67-19-23-102(39-44(67)3)74-36-93-77-46(5)98-107(80(77)96-74)69(57-15-12-52(85)29-62(57)88)26-49-24-54(31-64(90)82(111)112)104(40-49)66-18-22-101(38-43(66)2)72-34-91-75-45(4)97-106(78(75)94-72)48(7)56-14-11-51(84)28-61(56)87/h11-16,28-30,34-36,42-44,48-50,54-55,59-60,64-71H,9-10,17-27,31-33,37-41H2,1-8H3,(H,109,110)(H,111,112)(H,113,114)
• InChIKey: WRRWIRNEAGQBHS-UHFFFAOYSA-N
• XLogP: 15.43
• TPSA: 271.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1692.54
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[1-[2-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-(2-carboxy-2-methoxyethyl)pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 2-[1-[1-[1-[2-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-(2-carboxy-2-methoxyethyl)pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid (CID 134341459) is 2-[1-[1-[1-[2-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-(2-carboxy-2-methoxyethyl)pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2-[1-[1-[1-[2-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-(2-carboxy-2-methoxyethyl)pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 2-[1-[1-[1-[2-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-(2-carboxy-2-methoxyethyl)pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid is COC(CC1CC(CC(c2ccc(Cl)cc2Cl)n2nc(C)c3ncc(N4CCC(N5CCCC5C5CC5C(=O)O)C(C)C4)nc32)CN1C1CCN(c2cnc3c(C)nn(C(CC4CC(CC(F)C(=O)O)N(C5CCN(c6cnc7c(C)nn(C(C)c8ccc(Cl)cc8Cl)c7n6)CC5C)C4)c4ccc(Cl)cc4Cl)c3n2)CC1C)C(=O)O.

What is the InChIKey of 2-[1-[1-[1-[2-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-(2-carboxy-2-methoxyethyl)pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid?

The InChIKey is WRRWIRNEAGQBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H99Cl6FN18O7/c1-42-37-100(21-17-65(42)103-20-9-10-68(103)59-33-60(59)81(109)110)73-35-92-76-47(6)99-108(79(76)95-73)70(58-16-13-53(86)30-63(58)89)27-50-25-55(32-71(115-8)83(113)114)105(41-50)67-19-23-102(39-44(67)3)74-36-93-77-46(5)98-107(80(77)96-74)69(57-15-12-52(85)29-62(57)88)26-49-24-54(31-64(90)82(111)112)104(40-49)66-18-22-101(38-43(66)2)72-34-91-75-45(4)97-106(78(75)94-72)48(7)56-14-11-51(84)28-61(56)87/h11-16,28-30,34-36,42-44,48-50,54-55,59-60,64-71H,9-10,17-27,31-33,37-41H2,1-8H3,(H,109,110)(H,111,112)(H,113,114).

What are the key properties of 2-[1-[1-[1-[2-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-(2-carboxy-2-methoxyethyl)pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid?

2-[1-[1-[1-[2-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-(2-carboxy-2-methoxyethyl)pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 1692.54 g/mol, XLogP of 15.43, 25 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[1-[2-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-(2-carboxy-2-methoxyethyl)pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 134341459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).