1-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid

C21H20F5N7O3 — CID 175976666

IUPAC1-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(F)(F)C(C)O)cc1-c1cnc2c(N)nc(-c3ccnn3C)nn12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19F2N7O.C2HF3O2/c1-10-4-5-12(19(20,21)11(2)29)8-13(10)15-9-23-18-16(22)25-17(26-28(15)18)14-6-7-24-27(14)3;3-2(4,5)1(6)7/h4-9,11,29H,1-3H3,(H2,22,25,26);(H,6,7)
InChIKeyYUYNTBRRRDVRCX-UHFFFAOYSA-N
MW513.43 g/mol
LogP3.19
Rot. Bonds4

About 1-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid

1-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 175976666) has the molecular formula C21H20F5N7O3 and a molecular weight of 513.43 g/mol. Its IUPAC name is 1-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID175976666
Molecular FormulaC21H20F5N7O3
Molecular Weight513.43 g/mol
Exact Mass513.15
IUPAC Name1-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(F)(F)C(C)O)cc1-c1cnc2c(N)nc(-c3ccnn3C)nn12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19F2N7O.C2HF3O2/c1-10-4-5-12(19(20,21)11(2)29)8-13(10)15-9-23-18-16(22)25-17(26-28(15)18)14-6-7-24-27(14)3;3-2(4,5)1(6)7/h4-9,11,29H,1-3H3,(H2,22,25,26);(H,6,7)
InChIKeyYUYNTBRRRDVRCX-UHFFFAOYSA-N
XLogP3.19
TPSA144.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.43
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid (CID 175976666) is 1-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid is Cc1ccc(C(F)(F)C(C)O)cc1-c1cnc2c(N)nc(-c3ccnn3C)nn12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is YUYNTBRRRDVRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N7O.C2HF3O2/c1-10-4-5-12(19(20,21)11(2)29)8-13(10)15-9-23-18-16(22)25-17(26-28(15)18)14-6-7-24-27(14)3;3-2(4,5)1(6)7/h4-9,11,29H,1-3H3,(H2,22,25,26);(H,6,7).
What are the key properties of 1-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid?
1-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 513.43 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175976666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).