(3S)-1-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-3-methylpentan-1-one

C26H27F3N4O — CID 168822727

IUPAC(3S)-1-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-3-methylpentan-1-one
SMILESCCc1cc(Cc2nccn3c(C4=CCN=C4C(F)(F)F)cnc23)ccc1C(=O)C[C@@H](C)CC
InChIInChI=1S/C26H27F3N4O/c1-4-16(3)12-23(34)19-7-6-17(13-18(19)5-2)14-21-25-32-15-22(33(25)11-10-30-21)20-8-9-31-24(20)26(27,28)29/h6-8,10-11,13,15-16H,4-5,9,12,14H2,1-3H3/t16-/m0/s1
InChIKeyWDXCMRKGZSOMBS-INIZCTEOSA-N
MW468.52 g/mol
LogP5.90
Rot. Bonds8

About (3S)-1-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-3-methylpentan-1-one

(3S)-1-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-3-methylpentan-1-one (PubChem CID 168822727) has the molecular formula C26H27F3N4O and a molecular weight of 468.52 g/mol. Its IUPAC name is (3S)-1-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-3-methylpentan-1-one.

Molecular Properties

Compound Name(3S)-1-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-3-methylpentan-1-one
PubChem CID168822727
Molecular FormulaC26H27F3N4O
Molecular Weight468.52 g/mol
Exact Mass468.21
IUPAC Name(3S)-1-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-3-methylpentan-1-one
SMILESCCc1cc(Cc2nccn3c(C4=CCN=C4C(F)(F)F)cnc23)ccc1C(=O)C[C@@H](C)CC
InChIInChI=1S/C26H27F3N4O/c1-4-16(3)12-23(34)19-7-6-17(13-18(19)5-2)14-21-25-32-15-22(33(25)11-10-30-21)20-8-9-31-24(20)26(27,28)29/h6-8,10-11,13,15-16H,4-5,9,12,14H2,1-3H3/t16-/m0/s1
InChIKeyWDXCMRKGZSOMBS-INIZCTEOSA-N
XLogP5.90
TPSA59.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-3-methylpentan-1-one with MolForge

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Related Compounds

(4-ethylcyclohexyl)-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone
CID 168822465
1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]propan-1-one
CID 168822234
1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]hexan-1-one
CID 168822678
1-[(1S,3S)-3-methylcyclopentyl]-2-[4-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclohexyl]ethanone
CID 168822475
1-[(1S,3S)-3-methylcyclopentyl]-2-[3-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclobutyl]ethanone
CID 168822328
3-cyclobutyl-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]propan-1-one
CID 168822790
2-[(1R,2S)-2-methylcyclopentyl]-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]ethanone
CID 168822863
2,6-dimethyl-N-prop-2-ynyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide
CID 168822729
2-methyl-1-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]propan-1-one
CID 168822673
1-[2-ethyl-4-[[3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-4-propoxybutan-1-one
CID 168822842
1-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]decane-1,7-dione
CID 168822483
1-[4-[[3-[1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethylphenyl]-4-propoxybutan-1-one
CID 168822274

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-3-methylpentan-1-one?
The IUPAC name of (3S)-1-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-3-methylpentan-1-one (CID 168822727) is (3S)-1-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-3-methylpentan-1-one.
What is the SMILES notation for (3S)-1-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-3-methylpentan-1-one?
The canonical SMILES for (3S)-1-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-3-methylpentan-1-one is CCc1cc(Cc2nccn3c(C4=CCN=C4C(F)(F)F)cnc23)ccc1C(=O)C[C@@H](C)CC.
What is the InChIKey of (3S)-1-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-3-methylpentan-1-one?
The InChIKey is WDXCMRKGZSOMBS-INIZCTEOSA-N. The full InChI is InChI=1S/C26H27F3N4O/c1-4-16(3)12-23(34)19-7-6-17(13-18(19)5-2)14-21-25-32-15-22(33(25)11-10-30-21)20-8-9-31-24(20)26(27,28)29/h6-8,10-11,13,15-16H,4-5,9,12,14H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-1-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-3-methylpentan-1-one?
(3S)-1-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-3-methylpentan-1-one has a molecular weight of 468.52 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-3-methylpentan-1-one is sourced from PubChem (CID 168822727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).