(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]butan-1-one

C21H20F3N3O2S — CID 95148037

IUPAC(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]butan-1-one
SMILESCc1csc([C@@](O)(CC(=O)N2CCn3cccc3[C@@H]2c2ccccc2)C(F)(F)F)n1
InChIInChI=1S/C21H20F3N3O2S/c1-14-13-30-19(25-14)20(29,21(22,23)24)12-17(28)27-11-10-26-9-5-8-16(26)18(27)15-6-3-2-4-7-15/h2-9,13,18,29H,10-12H2,1H3/t18-,20-/m0/s1
InChIKeyIFXXMAYPNBRAIP-ICSRJNTNSA-N
MW435.47 g/mol
LogP4.02
Rot. Bonds4

About (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]butan-1-one

(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]butan-1-one (PubChem CID 95148037) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]butan-1-one
PubChem CID95148037
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Name(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]butan-1-one
SMILESCc1csc([C@@](O)(CC(=O)N2CCn3cccc3[C@@H]2c2ccccc2)C(F)(F)F)n1
InChIInChI=1S/C21H20F3N3O2S/c1-14-13-30-19(25-14)20(29,21(22,23)24)12-17(28)27-11-10-26-9-5-8-16(26)18(27)15-6-3-2-4-7-15/h2-9,13,18,29H,10-12H2,1H3/t18-,20-/m0/s1
InChIKeyIFXXMAYPNBRAIP-ICSRJNTNSA-N
XLogP4.02
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]butan-1-one with MolForge

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Related Compounds

4,4,4-trifluoro-3-hydroxy-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 47803095
1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 110647019
3-methyl-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 4136305
4,4,4-trifluoro-3-hydroxy-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 47842685
1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 134054550
2-(ethylamino)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone
CID 42797975
4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 47803864
3-(3-methylphenyl)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one
CID 134054526
4,4,4-trifluoro-3-hydroxy-1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 47074828
(3S)-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 119174349
(3S)-4,4,4-trifluoro-1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 97008416
1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-phenylmethoxyethanone
CID 134054456

Frequently Asked Questions

What is the IUPAC name of (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]butan-1-one?
The IUPAC name of (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]butan-1-one (CID 95148037) is (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]butan-1-one.
What is the SMILES notation for (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]butan-1-one?
The canonical SMILES for (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]butan-1-one is Cc1csc([C@@](O)(CC(=O)N2CCn3cccc3[C@@H]2c2ccccc2)C(F)(F)F)n1.
What is the InChIKey of (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]butan-1-one?
The InChIKey is IFXXMAYPNBRAIP-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c1-14-13-30-19(25-14)20(29,21(22,23)24)12-17(28)27-11-10-26-9-5-8-16(26)18(27)15-6-3-2-4-7-15/h2-9,13,18,29H,10-12H2,1H3/t18-,20-/m0/s1.
What are the key properties of (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]butan-1-one?
(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]butan-1-one has a molecular weight of 435.47 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]butan-1-one is sourced from PubChem (CID 95148037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).