methanesulfonic acid;2-methyl-3-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]indazole-6-carbonitrile

C21H23F3N6O5S — CID 155173333

IUPACmethanesulfonic acid;2-methyl-3-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]indazole-6-carbonitrile
SMILESCS(=O)(=O)O.C[C@H]1CN(C(=O)c2c3ccc(C#N)cc3nn2C)Cc2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C20H19F3N6O2.CH4O3S/c1-11-9-28(10-13-8-25-18(29(11)13)19(2,31)20(21,22)23)17(30)16-14-5-4-12(7-24)6-15(14)26-27(16)3;1-5(2,3)4/h4-6,8,11,31H,9-10H2,1-3H3;1H3,(H,2,3,4)/t11-,19+;/m0./s1
InChIKeyWENSZIJHJBFAMH-WPRSOCCZSA-N
MW528.51 g/mol
LogP2.13
Rot. Bonds2

About methanesulfonic acid;2-methyl-3-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]indazole-6-carbonitrile

methanesulfonic acid;2-methyl-3-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]indazole-6-carbonitrile (PubChem CID 155173333) has the molecular formula C21H23F3N6O5S and a molecular weight of 528.51 g/mol. Its IUPAC name is methanesulfonic acid;2-methyl-3-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]indazole-6-carbonitrile.

Molecular Properties

Compound Namemethanesulfonic acid;2-methyl-3-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]indazole-6-carbonitrile
PubChem CID155173333
Molecular FormulaC21H23F3N6O5S
Molecular Weight528.51 g/mol
Exact Mass528.14
IUPAC Namemethanesulfonic acid;2-methyl-3-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]indazole-6-carbonitrile
SMILESCS(=O)(=O)O.C[C@H]1CN(C(=O)c2c3ccc(C#N)cc3nn2C)Cc2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C20H19F3N6O2.CH4O3S/c1-11-9-28(10-13-8-25-18(29(11)13)19(2,31)20(21,22)23)17(30)16-14-5-4-12(7-24)6-15(14)26-27(16)3;1-5(2,3)4/h4-6,8,11,31H,9-10H2,1-3H3;1H3,(H,2,3,4)/t11-,19+;/m0./s1
InChIKeyWENSZIJHJBFAMH-WPRSOCCZSA-N
XLogP2.13
TPSA154.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.51
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;2-methyl-3-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]indazole-6-carbonitrile?
The IUPAC name of methanesulfonic acid;2-methyl-3-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]indazole-6-carbonitrile (CID 155173333) is methanesulfonic acid;2-methyl-3-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]indazole-6-carbonitrile.
What is the SMILES notation for methanesulfonic acid;2-methyl-3-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]indazole-6-carbonitrile?
The canonical SMILES for methanesulfonic acid;2-methyl-3-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]indazole-6-carbonitrile is CS(=O)(=O)O.C[C@H]1CN(C(=O)c2c3ccc(C#N)cc3nn2C)Cc2cnc([C@@](C)(O)C(F)(F)F)n21.
What is the InChIKey of methanesulfonic acid;2-methyl-3-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]indazole-6-carbonitrile?
The InChIKey is WENSZIJHJBFAMH-WPRSOCCZSA-N. The full InChI is InChI=1S/C20H19F3N6O2.CH4O3S/c1-11-9-28(10-13-8-25-18(29(11)13)19(2,31)20(21,22)23)17(30)16-14-5-4-12(7-24)6-15(14)26-27(16)3;1-5(2,3)4/h4-6,8,11,31H,9-10H2,1-3H3;1H3,(H,2,3,4)/t11-,19+;/m0./s1.
What are the key properties of methanesulfonic acid;2-methyl-3-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]indazole-6-carbonitrile?
methanesulfonic acid;2-methyl-3-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]indazole-6-carbonitrile has a molecular weight of 528.51 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;2-methyl-3-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]indazole-6-carbonitrile is sourced from PubChem (CID 155173333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).