(2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)

C24H32F9N7O6 — CID 127023945

About (2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)

(2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127023945) has the molecular formula C24H32F9N7O6 and a molecular weight of 685.55 g/mol. Its IUPAC name is (2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023945
• Molecular Formula: C24H32F9N7O6
• Molecular Weight: 685.55 g/mol
• Exact Mass: 685.23
• IUPAC Name: (2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)N1[C@H](Cn2cncn2)C[C@@H]2CN(Cc3nccn3C)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H29N7.3C2HF3O2/c1-14(2)25-16(10-24-13-19-12-21-24)8-15-9-23(6-4-17(15)25)11-18-20-5-7-22(18)3;3*3-2(4,5)1(6)7/h5,7,12-17H,4,6,8-11H2,1-3H3;3*(H,6,7)/t15-,16+,17+;;;/m1.../s1
• InChIKey: NFJPJIOKOLVKHQ-JTSCSUQCSA-N
• XLogP: 3.28
• TPSA: 166.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.55
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid) (CID 127023945) is (2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid) is CC(C)N1[C@H](Cn2cncn2)C[C@@H]2CN(Cc3nccn3C)CC[C@@H]21.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 (2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is NFJPJIOKOLVKHQ-JTSCSUQCSA-N. The full InChI is InChI=1S/C18H29N7.3C2HF3O2/c1-14(2)25-16(10-24-13-19-12-21-24)8-15-9-23(6-4-17(15)25)11-18-20-5-7-22(18)3;3*3-2(4,5)1(6)7/h5,7,12-17H,4,6,8-11H2,1-3H3;3*(H,6,7)/t15-,16+,17+;;;/m1.../s1.

What are the key properties of (2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)?

(2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 685.55 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).