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

C82H98Cl6F2N18O7 — CID 134341330

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

3-[4-[2-[6-[4-[4-[2-[6-[4-[2-(2-carboxy-2,2-difluoroethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-2-(2-carboxy-2-hydroxyethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid (PubChem CID 134341330) has the molecular formula C82H98Cl6F2N18O7 and a molecular weight of 1698.52 g/mol. Its IUPAC name is 3-[4-[2-[6-[4-[4-[2-[6-[4-[2-(2-carboxy-2,2-difluoroethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-2-(2-carboxy-2-hydroxyethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[6-[4-[4-[2-[6-[4-[2-(2-carboxy-2,2-difluoroethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-2-(2-carboxy-2-hydroxyethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid
• PubChem CID: 134341330
• Molecular Formula: C82H98Cl6F2N18O7
• Molecular Weight: 1698.52 g/mol
• Exact Mass: 1694.60
• IUPAC Name: 3-[4-[2-[6-[4-[4-[2-[6-[4-[2-(2-carboxy-2,2-difluoroethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-2-(2-carboxy-2-hydroxyethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic 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)(F)C(=O)O)C(C)C%11)nc%109)CC8CC(O)C(=O)O)C(C)C7)nc65)CC4C(C)CC(=O)O)C(C)C3)cnc12
• InChI: InChI=1S/C82H98Cl6F2N18O7/c1-42(24-73(110)111)66-26-51(41-105(66)65-19-23-102(39-45(65)4)70-34-91-74-46(5)97-106(77(74)94-70)49(8)57-14-11-52(83)29-60(57)86)28-68(59-16-13-54(85)31-62(59)88)108-79-76(48(7)99-108)93-36-72(96-79)101-22-18-64(44(3)38-101)104-40-50(25-56(104)32-69(109)80(112)113)27-67(58-15-12-53(84)30-61(58)87)107-78-75(47(6)98-107)92-35-71(95-78)100-21-17-63(43(2)37-100)103-20-9-10-55(103)33-82(89,90)81(114)115/h11-16,29-31,34-36,42-45,49-51,55-56,63-69,109H,9-10,17-28,32-33,37-41H2,1-8H3,(H,110,111)(H,112,113)(H,114,115)
• InChIKey: XXYQNNVGPZMLMW-UHFFFAOYSA-N
• XLogP: 15.47
• 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	1698.52
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-[6-[4-[4-[2-[6-[4-[2-(2-carboxy-2,2-difluoroethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-2-(2-carboxy-2-hydroxyethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid (CID 134341330) is 3-[4-[2-[6-[4-[4-[2-[6-[4-[2-(2-carboxy-2,2-difluoroethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-2-(2-carboxy-2-hydroxyethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid.

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

The canonical SMILES for 3-[4-[2-[6-[4-[4-[2-[6-[4-[2-(2-carboxy-2,2-difluoroethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-2-(2-carboxy-2-hydroxyethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic 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)(F)C(=O)O)C(C)C%11)nc%109)CC8CC(O)C(=O)O)C(C)C7)nc65)CC4C(C)CC(=O)O)C(C)C3)cnc12.

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

The InChIKey is XXYQNNVGPZMLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H98Cl6F2N18O7/c1-42(24-73(110)111)66-26-51(41-105(66)65-19-23-102(39-45(65)4)70-34-91-74-46(5)97-106(77(74)94-70)49(8)57-14-11-52(83)29-60(57)86)28-68(59-16-13-54(85)31-62(59)88)108-79-76(48(7)99-108)93-36-72(96-79)101-22-18-64(44(3)38-101)104-40-50(25-56(104)32-69(109)80(112)113)27-67(58-15-12-53(84)30-61(58)87)107-78-75(47(6)98-107)92-35-71(95-78)100-21-17-63(43(2)37-100)103-20-9-10-55(103)33-82(89,90)81(114)115/h11-16,29-31,34-36,42-45,49-51,55-56,63-69,109H,9-10,17-28,32-33,37-41H2,1-8H3,(H,110,111)(H,112,113)(H,114,115).

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

3-[4-[2-[6-[4-[4-[2-[6-[4-[2-(2-carboxy-2,2-difluoroethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-2-(2-carboxy-2-hydroxyethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid has a molecular weight of 1698.52 g/mol, XLogP of 15.47, 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-[4-[2-[6-[4-[2-(2-carboxy-2,2-difluoroethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-2-(2-carboxy-2-hydroxyethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid is sourced from PubChem (CID 134341330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).