(2S,3aR,7aS)-1-methyl-5-pyrimidin-2-yl-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)

C19H23F6N7O4 — CID 155832078

About (2S,3aR,7aS)-1-methyl-5-pyrimidin-2-yl-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)-1-methyl-5-pyrimidin-2-yl-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 155832078) has the molecular formula C19H23F6N7O4 and a molecular weight of 527.43 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-methyl-5-pyrimidin-2-yl-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)-1-methyl-5-pyrimidin-2-yl-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: 155832078
• Molecular Formula: C19H23F6N7O4
• Molecular Weight: 527.43 g/mol
• Exact Mass: 527.17
• IUPAC Name: (2S,3aR,7aS)-1-methyl-5-pyrimidin-2-yl-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: CN1[C@H](Cn2cncn2)C[C@@H]2CN(c3ncccn3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H21N7.2C2HF3O2/c1-20-13(9-22-11-16-10-19-22)7-12-8-21(6-3-14(12)20)15-17-4-2-5-18-15;2*3-2(4,5)1(6)7/h2,4-5,10-14H,3,6-9H2,1H3;2*(H,6,7)/t12-,13+,14+;;/m1../s1
• InChIKey: RTJGFRCNIHLOAH-FTNBJSJCSA-N
• XLogP: 1.93
• TPSA: 137.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.43
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-methyl-5-pyrimidin-2-yl-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)-1-methyl-5-pyrimidin-2-yl-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 155832078) is (2S,3aR,7aS)-1-methyl-5-pyrimidin-2-yl-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)-1-methyl-5-pyrimidin-2-yl-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)-1-methyl-5-pyrimidin-2-yl-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 CN1[C@H](Cn2cncn2)C[C@@H]2CN(c3ncccn3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S,3aR,7aS)-1-methyl-5-pyrimidin-2-yl-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 RTJGFRCNIHLOAH-FTNBJSJCSA-N. The full InChI is InChI=1S/C15H21N7.2C2HF3O2/c1-20-13(9-22-11-16-10-19-22)7-12-8-21(6-3-14(12)20)15-17-4-2-5-18-15;2*3-2(4,5)1(6)7/h2,4-5,10-14H,3,6-9H2,1H3;2*(H,6,7)/t12-,13+,14+;;/m1../s1.

What are the key properties of (2S,3aR,7aS)-1-methyl-5-pyrimidin-2-yl-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)-1-methyl-5-pyrimidin-2-yl-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 527.43 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aR,7aS)-1-methyl-5-pyrimidin-2-yl-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 155832078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).