3-[1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid

C29H31Cl2F5N6O4 — CID 134339488

About 3-[1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid

3-[1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid (PubChem CID 134339488) has the molecular formula C29H31Cl2F5N6O4 and a molecular weight of 693.50 g/mol. Its IUPAC name is 3-[1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid.

Molecular Properties

• Compound Name: 3-[1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid
• PubChem CID: 134339488
• Molecular Formula: C29H31Cl2F5N6O4
• Molecular Weight: 693.50 g/mol
• Exact Mass: 692.17
• IUPAC Name: 3-[1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid
• SMILES: Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4CC(F)(F)C(=O)O)C(COC(=O)C(F)(F)F)C3)cnc12
• InChI: InChI=1S/C29H31Cl2F5N6O4/c1-15-24-25(42(39-15)16(2)20-6-5-18(30)10-21(20)31)38-23(12-37-24)40-9-7-22(17(13-40)14-46-27(45)29(34,35)36)41-8-3-4-19(41)11-28(32,33)26(43)44/h5-6,10,12,16-17,19,22H,3-4,7-9,11,13-14H2,1-2H3,(H,43,44)/t16-,17?,19?,22?/m1/s1
• InChIKey: HAIGZFLSCLLIEN-CKHYAPSLSA-N
• XLogP: 5.93
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.50
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid?

The IUPAC name of 3-[1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid (CID 134339488) is 3-[1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid.

What is the SMILES notation for 3-[1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid?

The canonical SMILES for 3-[1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4CC(F)(F)C(=O)O)C(COC(=O)C(F)(F)F)C3)cnc12.

What is the InChIKey of 3-[1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid?

The InChIKey is HAIGZFLSCLLIEN-CKHYAPSLSA-N. The full InChI is InChI=1S/C29H31Cl2F5N6O4/c1-15-24-25(42(39-15)16(2)20-6-5-18(30)10-21(20)31)38-23(12-37-24)40-9-7-22(17(13-40)14-46-27(45)29(34,35)36)41-8-3-4-19(41)11-28(32,33)26(43)44/h5-6,10,12,16-17,19,22H,3-4,7-9,11,13-14H2,1-2H3,(H,43,44)/t16-,17?,19?,22?/m1/s1.

What are the key properties of 3-[1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid?

3-[1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid has a molecular weight of 693.50 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid is sourced from PubChem (CID 134339488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).