[4-[6-[[1-[(2-chloro-4-methoxycarbonylphenyl)methyl]-4-hydroxypiperidin-1-ium-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)

C32H33ClF6N6O8 — CID 163322405

About [4-[6-[[1-[(2-chloro-4-methoxycarbonylphenyl)methyl]-4-hydroxypiperidin-1-ium-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)

[4-[6-[[1-[(2-chloro-4-methoxycarbonylphenyl)methyl]-4-hydroxypiperidin-1-ium-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) (PubChem CID 163322405) has the molecular formula C32H33ClF6N6O8 and a molecular weight of 779.09 g/mol. Its IUPAC name is [4-[6-[[1-[(2-chloro-4-methoxycarbonylphenyl)methyl]-4-hydroxypiperidin-1-ium-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: [4-[6-[[1-[(2-chloro-4-methoxycarbonylphenyl)methyl]-4-hydroxypiperidin-1-ium-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)
• PubChem CID: 163322405
• Molecular Formula: C32H33ClF6N6O8
• Molecular Weight: 779.09 g/mol
• Exact Mass: 778.20
• IUPAC Name: [4-[6-[[1-[(2-chloro-4-methoxycarbonylphenyl)methyl]-4-hydroxypiperidin-1-ium-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)
• SMILES: COC(=O)c1ccc(C[NH+]2CCC(O)(Cn3cnc4c(-c5ccc(C[NH3+])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/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)15-21-8-7-20(13-22(21)29)27(37)39-2;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: WZRJDCAJOKOZRD-UHFFFAOYSA-N
• XLogP: -0.81
• TPSA: 211.58 Ų
• H-Bond Donors: 3
• 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	-0.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [4-[6-[[1-[(2-chloro-4-methoxycarbonylphenyl)methyl]-4-hydroxypiperidin-1-ium-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)?

The IUPAC name of [4-[6-[[1-[(2-chloro-4-methoxycarbonylphenyl)methyl]-4-hydroxypiperidin-1-ium-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) (CID 163322405) is [4-[6-[[1-[(2-chloro-4-methoxycarbonylphenyl)methyl]-4-hydroxypiperidin-1-ium-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for [4-[6-[[1-[(2-chloro-4-methoxycarbonylphenyl)methyl]-4-hydroxypiperidin-1-ium-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for [4-[6-[[1-[(2-chloro-4-methoxycarbonylphenyl)methyl]-4-hydroxypiperidin-1-ium-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) is COC(=O)c1ccc(C[NH+]2CCC(O)(Cn3cnc4c(-c5ccc(C[NH3+])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 [4-[6-[[1-[(2-chloro-4-methoxycarbonylphenyl)methyl]-4-hydroxypiperidin-1-ium-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)?

The InChIKey is WZRJDCAJOKOZRD-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)15-21-8-7-20(13-22(21)29)27(37)39-2;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 [4-[6-[[1-[(2-chloro-4-methoxycarbonylphenyl)methyl]-4-hydroxypiperidin-1-ium-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)?

[4-[6-[[1-[(2-chloro-4-methoxycarbonylphenyl)methyl]-4-hydroxypiperidin-1-ium-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 779.09 g/mol, XLogP of -0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[[1-[(2-chloro-4-methoxycarbonylphenyl)methyl]-4-hydroxypiperidin-1-ium-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 163322405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).