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

C81H95Cl6F3N18O7 — CID 134341288

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

3-[4-[2-[6-[4-[2-(2-carboxy-2-fluoroethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[2-[5-(2-carboxy-2-hydroxyethyl)-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]pyrrolidin-2-yl]-2,2-difluoropropanoic acid (PubChem CID 134341288) has the molecular formula C81H95Cl6F3N18O7 and a molecular weight of 1702.48 g/mol. Its IUPAC name is 3-[4-[2-[6-[4-[2-(2-carboxy-2-fluoroethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[2-[5-(2-carboxy-2-hydroxyethyl)-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]pyrrolidin-2-yl]-2,2-difluoropropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[6-[4-[2-(2-carboxy-2-fluoroethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[2-[5-(2-carboxy-2-hydroxyethyl)-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]pyrrolidin-2-yl]-2,2-difluoropropanoic acid
• PubChem CID: 134341288
• Molecular Formula: C81H95Cl6F3N18O7
• Molecular Weight: 1702.48 g/mol
• Exact Mass: 1698.57
• IUPAC Name: 3-[4-[2-[6-[4-[2-(2-carboxy-2-fluoroethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[2-[5-(2-carboxy-2-hydroxyethyl)-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]pyrrolidin-2-yl]-2,2-difluoropropanoic acid
• SMILES: Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CC(CC(c5ccc(Cl)cc5Cl)n5nc(C)c6ncc(N7CCC(N8CC(CC(c9ccc(Cl)cc9Cl)n9nc(C)c%10ncc(N%11CCC(N%12CCCC%12CC(F)C(=O)O)C(C)C%11)nc%109)CC8CC(F)(F)C(=O)O)C(C)C7)nc65)CC4CC(O)C(=O)O)C(C)C3)cnc12
• InChI: InChI=1S/C81H95Cl6F3N18O7/c1-41-36-100(20-16-63(41)103-19-8-9-53(103)30-62(88)78(110)111)70-34-92-74-46(6)99-108(77(74)95-70)67(58-15-12-52(84)29-61(58)87)26-49-24-55(32-81(89,90)80(114)115)105(40-49)65-18-22-102(38-43(65)3)71-35-93-73-45(5)98-107(76(73)96-71)66(57-14-11-51(83)28-60(57)86)25-48-23-54(31-68(109)79(112)113)104(39-48)64-17-21-101(37-42(64)2)69-33-91-72-44(4)97-106(75(72)94-69)47(7)56-13-10-50(82)27-59(56)85/h10-15,27-29,33-35,41-43,47-49,53-55,62-68,109H,8-9,16-26,30-32,36-40H2,1-7H3,(H,110,111)(H,112,113)(H,114,115)
• InChIKey: LZNJMHRZEHBODQ-UHFFFAOYSA-N
• XLogP: 15.17
• TPSA: 282.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1702.48
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-[6-[4-[2-(2-carboxy-2-fluoroethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[2-[5-(2-carboxy-2-hydroxyethyl)-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]pyrrolidin-2-yl]-2,2-difluoropropanoic acid (CID 134341288) is 3-[4-[2-[6-[4-[2-(2-carboxy-2-fluoroethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[2-[5-(2-carboxy-2-hydroxyethyl)-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]pyrrolidin-2-yl]-2,2-difluoropropanoic acid.

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

The canonical SMILES for 3-[4-[2-[6-[4-[2-(2-carboxy-2-fluoroethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[2-[5-(2-carboxy-2-hydroxyethyl)-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]pyrrolidin-2-yl]-2,2-difluoropropanoic acid is Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CC(CC(c5ccc(Cl)cc5Cl)n5nc(C)c6ncc(N7CCC(N8CC(CC(c9ccc(Cl)cc9Cl)n9nc(C)c%10ncc(N%11CCC(N%12CCCC%12CC(F)C(=O)O)C(C)C%11)nc%109)CC8CC(F)(F)C(=O)O)C(C)C7)nc65)CC4CC(O)C(=O)O)C(C)C3)cnc12.

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

The InChIKey is LZNJMHRZEHBODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H95Cl6F3N18O7/c1-41-36-100(20-16-63(41)103-19-8-9-53(103)30-62(88)78(110)111)70-34-92-74-46(6)99-108(77(74)95-70)67(58-15-12-52(84)29-61(58)87)26-49-24-55(32-81(89,90)80(114)115)105(40-49)65-18-22-102(38-43(65)3)71-35-93-73-45(5)98-107(76(73)96-71)66(57-14-11-51(83)28-60(57)86)25-48-23-54(31-68(109)79(112)113)104(39-48)64-17-21-101(37-42(64)2)69-33-91-72-44(4)97-106(75(72)94-69)47(7)56-13-10-50(82)27-59(56)85/h10-15,27-29,33-35,41-43,47-49,53-55,62-68,109H,8-9,16-26,30-32,36-40H2,1-7H3,(H,110,111)(H,112,113)(H,114,115).

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

3-[4-[2-[6-[4-[2-(2-carboxy-2-fluoroethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[2-[5-(2-carboxy-2-hydroxyethyl)-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]pyrrolidin-2-yl]-2,2-difluoropropanoic acid has a molecular weight of 1702.48 g/mol, XLogP of 15.17, 25 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[6-[4-[2-(2-carboxy-2-fluoroethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[2-[5-(2-carboxy-2-hydroxyethyl)-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]pyrrolidin-2-yl]-2,2-difluoropropanoic acid is sourced from PubChem (CID 134341288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).