3-fluoro-4-[1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile

C22H20F4N6O2 — CID 147316812

IUPAC3-fluoro-4-[1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile
SMILESC[C@H]1CN(C(=O)c2cc(-c3ccc(C#N)cc3F)nn2C)Cc2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C22H20F4N6O2/c1-12-10-31(11-14-9-28-20(32(12)14)21(2,34)22(24,25)26)19(33)18-7-17(29-30(18)3)15-5-4-13(8-27)6-16(15)23/h4-7,9,12,34H,10-11H2,1-3H3/t12-,21+/m0/s1
InChIKeyCZAKHJFTIYBXDG-LAJNKCICSA-N
MW476.43 g/mol
LogP3.28
Rot. Bonds3

About 3-fluoro-4-[1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile

3-fluoro-4-[1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile (PubChem CID 147316812) has the molecular formula C22H20F4N6O2 and a molecular weight of 476.43 g/mol. Its IUPAC name is 3-fluoro-4-[1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile
PubChem CID147316812
Molecular FormulaC22H20F4N6O2
Molecular Weight476.43 g/mol
Exact Mass476.16
IUPAC Name3-fluoro-4-[1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile
SMILESC[C@H]1CN(C(=O)c2cc(-c3ccc(C#N)cc3F)nn2C)Cc2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C22H20F4N6O2/c1-12-10-31(11-14-9-28-20(32(12)14)21(2,34)22(24,25)26)19(33)18-7-17(29-30(18)3)15-5-4-13(8-27)6-16(15)23/h4-7,9,12,34H,10-11H2,1-3H3/t12-,21+/m0/s1
InChIKeyCZAKHJFTIYBXDG-LAJNKCICSA-N
XLogP3.28
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-4-[1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile (CID 147316812) is 3-fluoro-4-[1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile is C[C@H]1CN(C(=O)c2cc(-c3ccc(C#N)cc3F)nn2C)Cc2cnc([C@@](C)(O)C(F)(F)F)n21.
What is the InChIKey of 3-fluoro-4-[1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile?
The InChIKey is CZAKHJFTIYBXDG-LAJNKCICSA-N. The full InChI is InChI=1S/C22H20F4N6O2/c1-12-10-31(11-14-9-28-20(32(12)14)21(2,34)22(24,25)26)19(33)18-7-17(29-30(18)3)15-5-4-13(8-27)6-16(15)23/h4-7,9,12,34H,10-11H2,1-3H3/t12-,21+/m0/s1.
What are the key properties of 3-fluoro-4-[1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile?
3-fluoro-4-[1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile has a molecular weight of 476.43 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 147316812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).