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

C21H27F6N7O4 — CID 155832555

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

(2S,3aR,7aS)-5-(5-ethylpyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155832555) has the molecular formula C21H27F6N7O4 and a molecular weight of 555.48 g/mol. Its IUPAC name is (2S,3aR,7aS)-5-(5-ethylpyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S,3aR,7aS)-5-(5-ethylpyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155832555
• Molecular Formula: C21H27F6N7O4
• Molecular Weight: 555.48 g/mol
• Exact Mass: 555.20
• IUPAC Name: (2S,3aR,7aS)-5-(5-ethylpyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCc1cnc(N2CC[C@H]3[C@H](C[C@@H](Cn4cncn4)N3C)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H25N7.2C2HF3O2/c1-3-13-7-19-17(20-8-13)23-5-4-16-14(9-23)6-15(22(16)2)10-24-12-18-11-21-24;2*3-2(4,5)1(6)7/h7-8,11-12,14-16H,3-6,9-10H2,1-2H3;2*(H,6,7)/t14-,15+,16+;;/m1../s1
• InChIKey: QOMNOCALGJPOME-JLLNIOTPSA-N
• XLogP: 2.50
• TPSA: 137.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.48
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S,3aR,7aS)-5-(5-ethylpyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155832555) is (2S,3aR,7aS)-5-(5-ethylpyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (2S,3aR,7aS)-5-(5-ethylpyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is CCc1cnc(N2CC[C@H]3[C@H](C[C@@H](Cn4cncn4)N3C)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is QOMNOCALGJPOME-JLLNIOTPSA-N. The full InChI is InChI=1S/C17H25N7.2C2HF3O2/c1-3-13-7-19-17(20-8-13)23-5-4-16-14(9-23)6-15(22(16)2)10-24-12-18-11-21-24;2*3-2(4,5)1(6)7/h7-8,11-12,14-16H,3-6,9-10H2,1-2H3;2*(H,6,7)/t14-,15+,16+;;/m1../s1.

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

(2S,3aR,7aS)-5-(5-ethylpyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 555.48 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aR,7aS)-5-(5-ethylpyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).