[2-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-yl] 2,2,2-trifluoroacetate

C21H18F5N7O2 — CID 138619345

IUPAC[2-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-yl] 2,2,2-trifluoroacetate
SMILESCc1ccc(C(C)(OC(=O)C(F)(F)F)C(F)F)cc1-c1cnc2c(N)nc(-c3ccnn3C)nn12
InChIInChI=1S/C21H18F5N7O2/c1-10-4-5-11(20(2,18(22)23)35-19(34)21(24,25)26)8-12(10)14-9-28-17-15(27)30-16(31-33(14)17)13-6-7-29-32(13)3/h4-9,18H,1-3H3,(H2,27,30,31)
InChIKeySPTRCZCQBXUIRJ-UHFFFAOYSA-N
MW495.41 g/mol
LogP3.67
Rot. Bonds5

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

[2-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 138619345) has the molecular formula C21H18F5N7O2 and a molecular weight of 495.41 g/mol. Its IUPAC name is [2-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-yl] 2,2,2-trifluoroacetate
PubChem CID138619345
Molecular FormulaC21H18F5N7O2
Molecular Weight495.41 g/mol
Exact Mass495.14
IUPAC Name[2-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-yl] 2,2,2-trifluoroacetate
SMILESCc1ccc(C(C)(OC(=O)C(F)(F)F)C(F)F)cc1-c1cnc2c(N)nc(-c3ccnn3C)nn12
InChIInChI=1S/C21H18F5N7O2/c1-10-4-5-11(20(2,18(22)23)35-19(34)21(24,25)26)8-12(10)14-9-28-17-15(27)30-16(31-33(14)17)13-6-7-29-32(13)3/h4-9,18H,1-3H3,(H2,27,30,31)
InChIKeySPTRCZCQBXUIRJ-UHFFFAOYSA-N
XLogP3.67
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-yl] 2,2,2-trifluoroacetate (CID 138619345) is [2-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-yl] 2,2,2-trifluoroacetate is Cc1ccc(C(C)(OC(=O)C(F)(F)F)C(F)F)cc1-c1cnc2c(N)nc(-c3ccnn3C)nn12.
What is the InChIKey of [2-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is SPTRCZCQBXUIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N7O2/c1-10-4-5-11(20(2,18(22)23)35-19(34)21(24,25)26)8-12(10)14-9-28-17-15(27)30-16(31-33(14)17)13-6-7-29-32(13)3/h4-9,18H,1-3H3,(H2,27,30,31).
What are the key properties of [2-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-yl] 2,2,2-trifluoroacetate?
[2-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 495.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[4-amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 138619345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).