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

C18H24F3N7O2 — CID 171693683

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

(2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 171693683) has the molecular formula C18H24F3N7O2 and a molecular weight of 427.43 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid
• PubChem CID: 171693683
• Molecular Formula: C18H24F3N7O2
• Molecular Weight: 427.43 g/mol
• Exact Mass: 427.19
• IUPAC Name: (2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid
• SMILES: Cc1cnc(N2CC[C@H]3[C@H](C[C@@H](Cn4cncn4)N3C)C2)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H23N7.C2HF3O2/c1-12-6-18-16(19-7-12)22-4-3-15-13(8-22)5-14(21(15)2)9-23-11-17-10-20-23;3-2(4,5)1(6)7/h6-7,10-11,13-15H,3-5,8-9H2,1-2H3;(H,6,7)/t13-,14+,15+;/m1./s1
• InChIKey: MLKOJDBHYWUGBS-DSMRVHDJSA-N
• XLogP: 1.61
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.43
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 171693683) is (2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid is Cc1cnc(N2CC[C@H]3[C@H](C[C@@H](Cn4cncn4)N3C)C2)nc1.O=C(O)C(F)(F)F.

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

The InChIKey is MLKOJDBHYWUGBS-DSMRVHDJSA-N. The full InChI is InChI=1S/C16H23N7.C2HF3O2/c1-12-6-18-16(19-7-12)22-4-3-15-13(8-22)5-14(21(15)2)9-23-11-17-10-20-23;3-2(4,5)1(6)7/h6-7,10-11,13-15H,3-5,8-9H2,1-2H3;(H,6,7)/t13-,14+,15+;/m1./s1.

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

(2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 427.43 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).