1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]ethanone

C19H15F3N6O — CID 66985077

IUPAC1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]ethanone
SMILESCC(=O)c1ccc2nc(C(F)(F)c3ccc(F)cc3)nc(Nc3cc(C)[nH]n3)n12
InChIInChI=1S/C19H15F3N6O/c1-10-9-15(27-26-10)23-18-25-17(19(21,22)12-3-5-13(20)6-4-12)24-16-8-7-14(11(2)29)28(16)18/h3-9H,1-2H3,(H2,23,24,25,26,27)
InChIKeyHGRQHYDZQWNGPD-UHFFFAOYSA-N
MW400.36 g/mol
LogP3.99
Rot. Bonds5

About 1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]ethanone

1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]ethanone (PubChem CID 66985077) has the molecular formula C19H15F3N6O and a molecular weight of 400.36 g/mol. Its IUPAC name is 1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]ethanone
PubChem CID66985077
Molecular FormulaC19H15F3N6O
Molecular Weight400.36 g/mol
Exact Mass400.13
IUPAC Name1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]ethanone
SMILESCC(=O)c1ccc2nc(C(F)(F)c3ccc(F)cc3)nc(Nc3cc(C)[nH]n3)n12
InChIInChI=1S/C19H15F3N6O/c1-10-9-15(27-26-10)23-18-25-17(19(21,22)12-3-5-13(20)6-4-12)24-16-8-7-14(11(2)29)28(16)18/h3-9H,1-2H3,(H2,23,24,25,26,27)
InChIKeyHGRQHYDZQWNGPD-UHFFFAOYSA-N
XLogP3.99
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]ethanone?
The IUPAC name of 1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]ethanone (CID 66985077) is 1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]ethanone.
What is the SMILES notation for 1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]ethanone?
The canonical SMILES for 1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]ethanone is CC(=O)c1ccc2nc(C(F)(F)c3ccc(F)cc3)nc(Nc3cc(C)[nH]n3)n12.
What is the InChIKey of 1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]ethanone?
The InChIKey is HGRQHYDZQWNGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O/c1-10-9-15(27-26-10)23-18-25-17(19(21,22)12-3-5-13(20)6-4-12)24-16-8-7-14(11(2)29)28(16)18/h3-9H,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]ethanone?
1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]ethanone has a molecular weight of 400.36 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]ethanone is sourced from PubChem (CID 66985077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).