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;dihydrate;hydrochloride

C20H24ClF3N6O4 — CID 153311174

IUPAC2-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;dihydrate;hydrochloride
SMILESC[C@H]1CN(C(=O)c2c3ccc(C#N)cc3nn2C)Cc2cnc([C@@](C)(O)C(F)(F)F)n21.Cl.O.O
InChIInChI=1S/C20H19F3N6O2.ClH.2H2O/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;;;/h4-6,8,11,31H,9-10H2,1-3H3;1H;2*1H2/t11-,19+;;;/m0.../s1
InChIKeyYRYJJRAIKUHGLR-WYZBSWMDSA-N
MW504.90 g/mol
LogP1.40
Rot. Bonds2

About 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;dihydrate;hydrochloride

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;dihydrate;hydrochloride (PubChem CID 153311174) has the molecular formula C20H24ClF3N6O4 and a molecular weight of 504.90 g/mol. Its IUPAC name is 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;dihydrate;hydrochloride.

Molecular Properties

Compound Name2-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;dihydrate;hydrochloride
PubChem CID153311174
Molecular FormulaC20H24ClF3N6O4
Molecular Weight504.90 g/mol
Exact Mass504.15
IUPAC Name2-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;dihydrate;hydrochloride
SMILESC[C@H]1CN(C(=O)c2c3ccc(C#N)cc3nn2C)Cc2cnc([C@@](C)(O)C(F)(F)F)n21.Cl.O.O
InChIInChI=1S/C20H19F3N6O2.ClH.2H2O/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;;;/h4-6,8,11,31H,9-10H2,1-3H3;1H;2*1H2/t11-,19+;;;/m0.../s1
InChIKeyYRYJJRAIKUHGLR-WYZBSWMDSA-N
XLogP1.40
TPSA162.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.90
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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;dihydrate;hydrochloride?
The IUPAC name of 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;dihydrate;hydrochloride (CID 153311174) is 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;dihydrate;hydrochloride.
What is the SMILES notation for 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;dihydrate;hydrochloride?
The canonical SMILES for 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;dihydrate;hydrochloride is C[C@H]1CN(C(=O)c2c3ccc(C#N)cc3nn2C)Cc2cnc([C@@](C)(O)C(F)(F)F)n21.Cl.O.O.
What is the InChIKey of 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;dihydrate;hydrochloride?
The InChIKey is YRYJJRAIKUHGLR-WYZBSWMDSA-N. The full InChI is InChI=1S/C20H19F3N6O2.ClH.2H2O/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;;;/h4-6,8,11,31H,9-10H2,1-3H3;1H;2*1H2/t11-,19+;;;/m0.../s1.
What are the key properties of 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;dihydrate;hydrochloride?
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;dihydrate;hydrochloride has a molecular weight of 504.90 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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;dihydrate;hydrochloride is sourced from PubChem (CID 153311174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).