methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3,5-dichlorobenzoate;bis(2,2,2-trifluoroacetic acid)

C32H32Cl2F6N6O8 — CID 175845650

About methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3,5-dichlorobenzoate;bis(2,2,2-trifluoroacetic acid)

methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3,5-dichlorobenzoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175845650) has the molecular formula C32H32Cl2F6N6O8 and a molecular weight of 813.54 g/mol. Its IUPAC name is methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3,5-dichlorobenzoate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3,5-dichlorobenzoate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175845650
• Molecular Formula: C32H32Cl2F6N6O8
• Molecular Weight: 813.54 g/mol
• Exact Mass: 812.16
• IUPAC Name: methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3,5-dichlorobenzoate;bis(2,2,2-trifluoroacetic acid)
• SMILES: COC(=O)c1cc(Cl)c(CN2CCC(O)(Cn3cnc4c(-c5ccc(CN)cc5)n(C)nc4c3=O)CC2)c(Cl)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H30Cl2N6O4.2C2HF3O2/c1-34-25(18-5-3-17(13-31)4-6-18)23-24(33-34)26(37)36(16-32-23)15-28(39)7-9-35(10-8-28)14-20-21(29)11-19(12-22(20)30)27(38)40-2;2*3-2(4,5)1(6)7/h3-6,11-12,16,39H,7-10,13-15,31H2,1-2H3;2*(H,6,7)
• InChIKey: RJFXVMAZZYSWHR-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 203.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.54
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3,5-dichlorobenzoate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3,5-dichlorobenzoate;bis(2,2,2-trifluoroacetic acid) (CID 175845650) is methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3,5-dichlorobenzoate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3,5-dichlorobenzoate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3,5-dichlorobenzoate;bis(2,2,2-trifluoroacetic acid) is COC(=O)c1cc(Cl)c(CN2CCC(O)(Cn3cnc4c(-c5ccc(CN)cc5)n(C)nc4c3=O)CC2)c(Cl)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3,5-dichlorobenzoate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RJFXVMAZZYSWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N6O4.2C2HF3O2/c1-34-25(18-5-3-17(13-31)4-6-18)23-24(33-34)26(37)36(16-32-23)15-28(39)7-9-35(10-8-28)14-20-21(29)11-19(12-22(20)30)27(38)40-2;2*3-2(4,5)1(6)7/h3-6,11-12,16,39H,7-10,13-15,31H2,1-2H3;2*(H,6,7).

What are the key properties of methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3,5-dichlorobenzoate;bis(2,2,2-trifluoroacetic acid)?

methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3,5-dichlorobenzoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 813.54 g/mol, XLogP of 4.64, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3,5-dichlorobenzoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175845650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).