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

C29H31F3N4O — CID 168822465

IUPAC(4-ethylcyclohexyl)-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone
SMILESCCc1cc(Cc2nccn3c(C4=CCN=C4C(F)(F)F)cnc23)ccc1C(=O)C1CCC(CC)CC1
InChIInChI=1S/C29H31F3N4O/c1-3-18-5-8-21(9-6-18)26(37)22-10-7-19(15-20(22)4-2)16-24-28-35-17-25(36(28)14-13-33-24)23-11-12-34-27(23)29(30,31)32/h7,10-11,13-15,17-18,21H,3-6,8-9,12,16H2,1-2H3
InChIKeyAOMCFGKWMLKVPD-UHFFFAOYSA-N
MW508.59 g/mol
LogP6.68
Rot. Bonds7

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

(4-ethylcyclohexyl)-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone (PubChem CID 168822465) has the molecular formula C29H31F3N4O and a molecular weight of 508.59 g/mol. Its IUPAC name is (4-ethylcyclohexyl)-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone.

Molecular Properties

Compound Name(4-ethylcyclohexyl)-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone
PubChem CID168822465
Molecular FormulaC29H31F3N4O
Molecular Weight508.59 g/mol
Exact Mass508.24
IUPAC Name(4-ethylcyclohexyl)-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone
SMILESCCc1cc(Cc2nccn3c(C4=CCN=C4C(F)(F)F)cnc23)ccc1C(=O)C1CCC(CC)CC1
InChIInChI=1S/C29H31F3N4O/c1-3-18-5-8-21(9-6-18)26(37)22-10-7-19(15-20(22)4-2)16-24-28-35-17-25(36(28)14-13-33-24)23-11-12-34-27(23)29(30,31)32/h7,10-11,13-15,17-18,21H,3-6,8-9,12,16H2,1-2H3
InChIKeyAOMCFGKWMLKVPD-UHFFFAOYSA-N
XLogP6.68
TPSA59.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
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-[(1S,3S)-3-methylcyclopentyl]-1-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]ethanone
CID 168822602
cyclohexyl-[4-[2-ethyl-4-[[3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]methanone
CID 168822659
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
2-methyl-N-[3-(3-methylcyclobutyl)-2-oxopropyl]-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
CID 168822239
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
N-butyl-2-ethyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzamide
CID 168822261
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 (4-ethylcyclohexyl)-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone?
The IUPAC name of (4-ethylcyclohexyl)-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone (CID 168822465) is (4-ethylcyclohexyl)-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone.
What is the SMILES notation for (4-ethylcyclohexyl)-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone?
The canonical SMILES for (4-ethylcyclohexyl)-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone is CCc1cc(Cc2nccn3c(C4=CCN=C4C(F)(F)F)cnc23)ccc1C(=O)C1CCC(CC)CC1.
What is the InChIKey of (4-ethylcyclohexyl)-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone?
The InChIKey is AOMCFGKWMLKVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O/c1-3-18-5-8-21(9-6-18)26(37)22-10-7-19(15-20(22)4-2)16-24-28-35-17-25(36(28)14-13-33-24)23-11-12-34-27(23)29(30,31)32/h7,10-11,13-15,17-18,21H,3-6,8-9,12,16H2,1-2H3.
What are the key properties of (4-ethylcyclohexyl)-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone?
(4-ethylcyclohexyl)-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone has a molecular weight of 508.59 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylcyclohexyl)-[2-ethyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]methanone is sourced from PubChem (CID 168822465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).