methyl 3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoate

C28H34Cl2F2N6O2 — CID 134341409

About methyl 3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoate

methyl 3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoate (PubChem CID 134341409) has the molecular formula C28H34Cl2F2N6O2 and a molecular weight of 595.52 g/mol. Its IUPAC name is methyl 3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoate.

Molecular Properties

• Compound Name: methyl 3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoate
• PubChem CID: 134341409
• Molecular Formula: C28H34Cl2F2N6O2
• Molecular Weight: 595.52 g/mol
• Exact Mass: 594.21
• IUPAC Name: methyl 3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoate
• SMILES: COC(=O)C(F)(F)CC1CCCN1C1CCN(c2cnc3c(C)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CC1C
• InChI: InChI=1S/C28H34Cl2F2N6O2/c1-16-15-36(11-9-23(16)37-10-5-6-20(37)13-28(31,32)27(39)40-4)24-14-33-25-17(2)35-38(26(25)34-24)18(3)21-8-7-19(29)12-22(21)30/h7-8,12,14,16,18,20,23H,5-6,9-11,13,15H2,1-4H3
• InChIKey: CNNQRHBOBVCUDS-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 76.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.52
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoate?

The IUPAC name of methyl 3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoate (CID 134341409) is methyl 3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoate.

What is the SMILES notation for methyl 3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoate?

The canonical SMILES for methyl 3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoate is COC(=O)C(F)(F)CC1CCCN1C1CCN(c2cnc3c(C)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CC1C.

What is the InChIKey of methyl 3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoate?

The InChIKey is CNNQRHBOBVCUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2F2N6O2/c1-16-15-36(11-9-23(16)37-10-5-6-20(37)13-28(31,32)27(39)40-4)24-14-33-25-17(2)35-38(26(25)34-24)18(3)21-8-7-19(29)12-22(21)30/h7-8,12,14,16,18,20,23H,5-6,9-11,13,15H2,1-4H3.

What are the key properties of methyl 3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoate?

methyl 3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoate has a molecular weight of 595.52 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoate is sourced from PubChem (CID 134341409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).