4-[4-chloro-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

C22H20ClF3N6O2 — CID 147117578

IUPAC4-[4-chloro-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)c2c(Cl)c(-c3ccc(C#N)cc3)nn2C)Cc2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C22H20ClF3N6O2/c1-12-10-31(11-15-9-28-20(32(12)15)21(2,34)22(24,25)26)19(33)18-16(23)17(29-30(18)3)14-6-4-13(8-27)5-7-14/h4-7,9,12,34H,10-11H2,1-3H3/t12-,21+/m0/s1
InChIKeyBNSMNQFWANUEIK-LAJNKCICSA-N
MW492.89 g/mol
LogP3.80
Rot. Bonds3

About 4-[4-chloro-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

4-[4-chloro-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 147117578) has the molecular formula C22H20ClF3N6O2 and a molecular weight of 492.89 g/mol. Its IUPAC name is 4-[4-chloro-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 Name4-[4-chloro-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 CID147117578
Molecular FormulaC22H20ClF3N6O2
Molecular Weight492.89 g/mol
Exact Mass492.13
IUPAC Name4-[4-chloro-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)c2c(Cl)c(-c3ccc(C#N)cc3)nn2C)Cc2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C22H20ClF3N6O2/c1-12-10-31(11-15-9-28-20(32(12)15)21(2,34)22(24,25)26)19(33)18-16(23)17(29-30(18)3)14-6-4-13(8-27)5-7-14/h4-7,9,12,34H,10-11H2,1-3H3/t12-,21+/m0/s1
InChIKeyBNSMNQFWANUEIK-LAJNKCICSA-N
XLogP3.80
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.89
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-chloro-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 4-[4-chloro-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 4-[4-chloro-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 147117578) is 4-[4-chloro-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 4-[4-chloro-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 4-[4-chloro-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)c2c(Cl)c(-c3ccc(C#N)cc3)nn2C)Cc2cnc([C@@](C)(O)C(F)(F)F)n21.
What is the InChIKey of 4-[4-chloro-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 BNSMNQFWANUEIK-LAJNKCICSA-N. The full InChI is InChI=1S/C22H20ClF3N6O2/c1-12-10-31(11-15-9-28-20(32(12)15)21(2,34)22(24,25)26)19(33)18-16(23)17(29-30(18)3)14-6-4-13(8-27)5-7-14/h4-7,9,12,34H,10-11H2,1-3H3/t12-,21+/m0/s1.
What are the key properties of 4-[4-chloro-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?
4-[4-chloro-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 492.89 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-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 147117578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).