[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone

C21H20F5N5O2 — CID 153311194

IUPAC[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cc(-c3ccc(F)cc3F)nn2C)Cc2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C21H20F5N5O2/c1-11-9-30(10-13-8-27-19(31(11)13)20(2,33)21(24,25)26)18(32)17-7-16(28-29(17)3)14-5-4-12(22)6-15(14)23/h4-8,11,33H,9-10H2,1-3H3/t11-,20+/m0/s1
InChIKeySITFOOVBNFORJO-PRWKNARSSA-N
MW469.41 g/mol
LogP3.55
Rot. Bonds3

About [3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone

[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone (PubChem CID 153311194) has the molecular formula C21H20F5N5O2 and a molecular weight of 469.41 g/mol. Its IUPAC name is [3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone
PubChem CID153311194
Molecular FormulaC21H20F5N5O2
Molecular Weight469.41 g/mol
Exact Mass469.15
IUPAC Name[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cc(-c3ccc(F)cc3F)nn2C)Cc2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C21H20F5N5O2/c1-11-9-30(10-13-8-27-19(31(11)13)20(2,33)21(24,25)26)18(32)17-7-16(28-29(17)3)14-5-4-12(22)6-15(14)23/h4-8,11,33H,9-10H2,1-3H3/t11-,20+/m0/s1
InChIKeySITFOOVBNFORJO-PRWKNARSSA-N
XLogP3.55
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone?
The IUPAC name of [3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone (CID 153311194) is [3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone?
The canonical SMILES for [3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone is C[C@H]1CN(C(=O)c2cc(-c3ccc(F)cc3F)nn2C)Cc2cnc([C@@](C)(O)C(F)(F)F)n21.
What is the InChIKey of [3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone?
The InChIKey is SITFOOVBNFORJO-PRWKNARSSA-N. The full InChI is InChI=1S/C21H20F5N5O2/c1-11-9-30(10-13-8-27-19(31(11)13)20(2,33)21(24,25)26)18(32)17-7-16(28-29(17)3)14-5-4-12(22)6-15(14)23/h4-8,11,33H,9-10H2,1-3H3/t11-,20+/m0/s1.
What are the key properties of [3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone?
[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone has a molecular weight of 469.41 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 153311194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).