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

C23H19F4N5O2 — CID 147389997

IUPAC4-[5-fluoro-4-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-2-pyridinyl]benzonitrile
SMILESC[C@H]1CN(C(=O)c2cc(-c3ccc(C#N)cc3)ncc2F)Cc2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C23H19F4N5O2/c1-13-11-31(12-16-9-30-21(32(13)16)22(2,34)23(25,26)27)20(33)17-7-19(29-10-18(17)24)15-5-3-14(8-28)4-6-15/h3-7,9-10,13,34H,11-12H2,1-2H3/t13-,22+/m0/s1
InChIKeyDMRFRHLBWMTTBS-WHEQGISXSA-N
MW473.43 g/mol
LogP3.94
Rot. Bonds3

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

4-[5-fluoro-4-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-2-pyridinyl]benzonitrile (PubChem CID 147389997) has the molecular formula C23H19F4N5O2 and a molecular weight of 473.43 g/mol. Its IUPAC name is 4-[5-fluoro-4-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[5-fluoro-4-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-2-pyridinyl]benzonitrile
PubChem CID147389997
Molecular FormulaC23H19F4N5O2
Molecular Weight473.43 g/mol
Exact Mass473.15
IUPAC Name4-[5-fluoro-4-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-2-pyridinyl]benzonitrile
SMILESC[C@H]1CN(C(=O)c2cc(-c3ccc(C#N)cc3)ncc2F)Cc2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C23H19F4N5O2/c1-13-11-31(12-16-9-30-21(32(13)16)22(2,34)23(25,26)27)20(33)17-7-19(29-10-18(17)24)15-5-3-14(8-28)4-6-15/h3-7,9-10,13,34H,11-12H2,1-2H3/t13-,22+/m0/s1
InChIKeyDMRFRHLBWMTTBS-WHEQGISXSA-N
XLogP3.94
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-4-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-2-pyridinyl]benzonitrile?
The IUPAC name of 4-[5-fluoro-4-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-2-pyridinyl]benzonitrile (CID 147389997) is 4-[5-fluoro-4-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-2-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[5-fluoro-4-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-2-pyridinyl]benzonitrile?
The canonical SMILES for 4-[5-fluoro-4-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-2-pyridinyl]benzonitrile is C[C@H]1CN(C(=O)c2cc(-c3ccc(C#N)cc3)ncc2F)Cc2cnc([C@@](C)(O)C(F)(F)F)n21.
What is the InChIKey of 4-[5-fluoro-4-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-2-pyridinyl]benzonitrile?
The InChIKey is DMRFRHLBWMTTBS-WHEQGISXSA-N. The full InChI is InChI=1S/C23H19F4N5O2/c1-13-11-31(12-16-9-30-21(32(13)16)22(2,34)23(25,26)27)20(33)17-7-19(29-10-18(17)24)15-5-3-14(8-28)4-6-15/h3-7,9-10,13,34H,11-12H2,1-2H3/t13-,22+/m0/s1.
What are the key properties of 4-[5-fluoro-4-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-2-pyridinyl]benzonitrile?
4-[5-fluoro-4-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-2-pyridinyl]benzonitrile has a molecular weight of 473.43 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-4-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 147389997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).