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

C19H25F3N6O2 — CID 155853817

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

(3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155853817) has the molecular formula C19H25F3N6O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is (3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
• PubChem CID: 155853817
• Molecular Formula: C19H25F3N6O2
• Molecular Weight: 426.44 g/mol
• Exact Mass: 426.20
• IUPAC Name: (3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
• SMILES: Cc1cnc(N2C[C@H]3CCN(Cc4cnn(C)c4)C[C@H]3C2)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H24N6.C2HF3O2/c1-13-5-18-17(19-6-13)23-11-15-3-4-22(10-16(15)12-23)9-14-7-20-21(2)8-14;3-2(4,5)1(6)7/h5-8,15-16H,3-4,9-12H2,1-2H3;(H,6,7)/t15-,16+;/m1./s1
• InChIKey: WEVRYPRESWJXQK-RCPFAERMSA-N
• XLogP: 2.11
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.44
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (CID 155853817) is (3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is Cc1cnc(N2C[C@H]3CCN(Cc4cnn(C)c4)C[C@H]3C2)nc1.O=C(O)C(F)(F)F.

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

The InChIKey is WEVRYPRESWJXQK-RCPFAERMSA-N. The full InChI is InChI=1S/C17H24N6.C2HF3O2/c1-13-5-18-17(19-6-13)23-11-15-3-4-22(10-16(15)12-23)9-14-7-20-21(2)8-14;3-2(4,5)1(6)7/h5-8,15-16H,3-4,9-12H2,1-2H3;(H,6,7)/t15-,16+;/m1./s1.

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

(3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 426.44 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).