2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)methylamino]methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)

C25H32F9N5O10 — CID 173239719

About 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)methylamino]methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)

2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)methylamino]methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 173239719) has the molecular formula C25H32F9N5O10 and a molecular weight of 733.54 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)methylamino]methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)methylamino]methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 173239719
• Molecular Formula: C25H32F9N5O10
• Molecular Weight: 733.54 g/mol
• Exact Mass: 733.20
• IUPAC Name: 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)methylamino]methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOC(=O)c1c(CNCC2=NN=C(C)[NH2+]2)[nH]c(C(=O)OC(C)(C)C)c1CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C19H29N5O4.3C2HF3O2/c1-7-12-15(17(25)27-8-2)13(9-20-10-14-21-11(3)23-24-14)22-16(12)18(26)28-19(4,5)6;3*3-2(4,5)1(6)7/h20,22H,7-10H2,1-6H3,(H,21,23,24);3*(H,6,7)
• InChIKey: QACPTZUDCKSLCI-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 236.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.54
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)methylamino]methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)methylamino]methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid) (CID 173239719) is 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)methylamino]methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)methylamino]methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)methylamino]methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid) is CCOC(=O)c1c(CNCC2=NN=C(C)[NH2+]2)[nH]c(C(=O)OC(C)(C)C)c1CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)methylamino]methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QACPTZUDCKSLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O4.3C2HF3O2/c1-7-12-15(17(25)27-8-2)13(9-20-10-14-21-11(3)23-24-14)22-16(12)18(26)28-19(4,5)6;3*3-2(4,5)1(6)7/h20,22H,7-10H2,1-6H3,(H,21,23,24);3*(H,6,7).

What are the key properties of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)methylamino]methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)?

2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)methylamino]methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 733.54 g/mol, XLogP of 1.67, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)methylamino]methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173239719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).