2-[[2-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid

C25H20ClF3N4O4 — CID 87782848

About 2-[[2-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid

2-[[2-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 87782848) has the molecular formula C25H20ClF3N4O4 and a molecular weight of 532.91 g/mol. Its IUPAC name is 2-[[2-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[2-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 87782848
• Molecular Formula: C25H20ClF3N4O4
• Molecular Weight: 532.91 g/mol
• Exact Mass: 532.11
• IUPAC Name: 2-[[2-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)c1ccc2c(c1)cc1n2CCN(Cc2cccnc2-c2ccc(Cl)nc2)C1
• InChI: InChI=1S/C23H19ClN4O2.C2HF3O2/c24-21-6-4-16(12-26-21)22-17(2-1-7-25-22)13-27-8-9-28-19(14-27)11-18-10-15(23(29)30)3-5-20(18)28;3-2(4,5)1(6)7/h1-7,10-12H,8-9,13-14H2,(H,29,30);(H,6,7)
• InChIKey: ULMAGAPPGIBJRV-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 108.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.91
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[2-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid (CID 87782848) is 2-[[2-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[2-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[2-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc2c(c1)cc1n2CCN(Cc2cccnc2-c2ccc(Cl)nc2)C1.

What is the InChIKey of 2-[[2-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ULMAGAPPGIBJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2.C2HF3O2/c24-21-6-4-16(12-26-21)22-17(2-1-7-25-22)13-27-8-9-28-19(14-27)11-18-10-15(23(29)30)3-5-20(18)28;3-2(4,5)1(6)7/h1-7,10-12H,8-9,13-14H2,(H,29,30);(H,6,7).

What are the key properties of 2-[[2-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid?

2-[[2-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 532.91 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-8-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87782848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).