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

C23H20F3N5O2 — CID 148960008

IUPAC4-[6-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3-pyridinyl]benzonitrile
SMILESC[C@H]1CN(C(=O)c2ccc(-c3ccc(C#N)cc3)cn2)Cc2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C23H20F3N5O2/c1-14-12-30(13-18-11-29-21(31(14)18)22(2,33)23(24,25)26)20(32)19-8-7-17(10-28-19)16-5-3-15(9-27)4-6-16/h3-8,10-11,14,33H,12-13H2,1-2H3/t14-,22+/m0/s1
InChIKeyPRPYEHYKSGYPEL-RCDICMHDSA-N
MW455.44 g/mol
LogP3.80
Rot. Bonds3

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

4-[6-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3-pyridinyl]benzonitrile (PubChem CID 148960008) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 4-[6-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[6-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3-pyridinyl]benzonitrile
PubChem CID148960008
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name4-[6-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3-pyridinyl]benzonitrile
SMILESC[C@H]1CN(C(=O)c2ccc(-c3ccc(C#N)cc3)cn2)Cc2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C23H20F3N5O2/c1-14-12-30(13-18-11-29-21(31(14)18)22(2,33)23(24,25)26)20(32)19-8-7-17(10-28-19)16-5-3-15(9-27)4-6-16/h3-8,10-11,14,33H,12-13H2,1-2H3/t14-,22+/m0/s1
InChIKeyPRPYEHYKSGYPEL-RCDICMHDSA-N
XLogP3.80
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[6-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3-pyridinyl]benzonitrile (CID 148960008) is 4-[6-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[6-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[6-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3-pyridinyl]benzonitrile is C[C@H]1CN(C(=O)c2ccc(-c3ccc(C#N)cc3)cn2)Cc2cnc([C@@](C)(O)C(F)(F)F)n21.
What is the InChIKey of 4-[6-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3-pyridinyl]benzonitrile?
The InChIKey is PRPYEHYKSGYPEL-RCDICMHDSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-14-12-30(13-18-11-29-21(31(14)18)22(2,33)23(24,25)26)20(32)19-8-7-17(10-28-19)16-5-3-15(9-27)4-6-16/h3-8,10-11,14,33H,12-13H2,1-2H3/t14-,22+/m0/s1.
What are the key properties of 4-[6-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3-pyridinyl]benzonitrile?
4-[6-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3-pyridinyl]benzonitrile has a molecular weight of 455.44 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 148960008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).