5-chloro-2-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one

C15H10ClF4N7O — CID 137291700

About 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one

5-chloro-2-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one (PubChem CID 137291700) has the molecular formula C15H10ClF4N7O and a molecular weight of 415.74 g/mol. Its IUPAC name is 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one
• PubChem CID: 137291700
• Molecular Formula: C15H10ClF4N7O
• Molecular Weight: 415.74 g/mol
• Exact Mass: 415.06
• IUPAC Name: 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one
• SMILES: O=c1[nH]c(-c2ccnc(F)c2)nc(N2CCn3c(nnc3C(F)(F)F)C2)c1Cl
• InChI: InChI=1S/C15H10ClF4N7O/c16-10-12(22-11(23-13(10)28)7-1-2-21-8(17)5-7)26-3-4-27-9(6-26)24-25-14(27)15(18,19)20/h1-2,5H,3-4,6H2,(H,22,23,28)
• InChIKey: BPLNBDJMEHIDQS-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.74
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one?

The IUPAC name of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one (CID 137291700) is 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one.

What is the SMILES notation for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one?

The canonical SMILES for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccnc(F)c2)nc(N2CCn3c(nnc3C(F)(F)F)C2)c1Cl.

What is the InChIKey of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one?

The InChIKey is BPLNBDJMEHIDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF4N7O/c16-10-12(22-11(23-13(10)28)7-1-2-21-8(17)5-7)26-3-4-27-9(6-26)24-25-14(27)15(18,19)20/h1-2,5H,3-4,6H2,(H,22,23,28).

What are the key properties of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one?

5-chloro-2-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one has a molecular weight of 415.74 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137291700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).