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

C32H33ClF6N6O8 — CID 175845645

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

methyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175845645) has the molecular formula C32H33ClF6N6O8 and a molecular weight of 779.09 g/mol. Its IUPAC name is methyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: methyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175845645
• Molecular Formula: C32H33ClF6N6O8
• Molecular Weight: 779.09 g/mol
• Exact Mass: 778.20
• IUPAC Name: methyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate;bis(2,2,2-trifluoroacetic acid)
• SMILES: COC(=O)c1ccc(Cl)c(CN2CCC(O)(Cn3cnc4c(-c5ccc(CN)cc5)n(C)nc4c3=O)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H31ClN6O4.2C2HF3O2/c1-33-25(19-5-3-18(14-30)4-6-19)23-24(32-33)26(36)35(17-31-23)16-28(38)9-11-34(12-10-28)15-21-13-20(27(37)39-2)7-8-22(21)29;2*3-2(4,5)1(6)7/h3-8,13,17,38H,9-12,14-16,30H2,1-2H3;2*(H,6,7)
• InChIKey: YNSXJHCQYKPNHV-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 203.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.09
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate;bis(2,2,2-trifluoroacetic acid) (CID 175845645) is methyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for methyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate;bis(2,2,2-trifluoroacetic acid) is COC(=O)c1ccc(Cl)c(CN2CCC(O)(Cn3cnc4c(-c5ccc(CN)cc5)n(C)nc4c3=O)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is YNSXJHCQYKPNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O4.2C2HF3O2/c1-33-25(19-5-3-18(14-30)4-6-19)23-24(32-33)26(36)35(17-31-23)16-28(38)9-11-34(12-10-28)15-21-13-20(27(37)39-2)7-8-22(21)29;2*3-2(4,5)1(6)7/h3-8,13,17,38H,9-12,14-16,30H2,1-2H3;2*(H,6,7).

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

methyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 779.09 g/mol, XLogP of 3.99, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-4-chlorobenzoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175845645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).