tert-butyl 2-[4-fluoro-3-[3-iodo-6-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-imidazo[1,2-a]pyrazin-6-yl]phenyl]acetate

C24H30FIN4O4 — CID 146816732

IUPACtert-butyl 2-[4-fluoro-3-[3-iodo-6-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-imidazo[1,2-a]pyrazin-6-yl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(F)c(C2(C)Cn3c(I)cnc3C(NC(=O)OC(C)(C)C)=N2)c1
InChIInChI=1S/C24H30FIN4O4/c1-22(2,3)33-18(31)11-14-8-9-16(25)15(10-14)24(7)13-30-17(26)12-27-20(30)19(29-24)28-21(32)34-23(4,5)6/h8-10,12H,11,13H2,1-7H3,(H,28,29,32)
InChIKeySBFYYOZLIAZJQQ-UHFFFAOYSA-N
MW584.43 g/mol
LogP4.71
Rot. Bonds3

About tert-butyl 2-[4-fluoro-3-[3-iodo-6-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-imidazo[1,2-a]pyrazin-6-yl]phenyl]acetate

tert-butyl 2-[4-fluoro-3-[3-iodo-6-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-imidazo[1,2-a]pyrazin-6-yl]phenyl]acetate (PubChem CID 146816732) has the molecular formula C24H30FIN4O4 and a molecular weight of 584.43 g/mol. Its IUPAC name is tert-butyl 2-[4-fluoro-3-[3-iodo-6-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-imidazo[1,2-a]pyrazin-6-yl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-fluoro-3-[3-iodo-6-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-imidazo[1,2-a]pyrazin-6-yl]phenyl]acetate
PubChem CID146816732
Molecular FormulaC24H30FIN4O4
Molecular Weight584.43 g/mol
Exact Mass584.13
IUPAC Nametert-butyl 2-[4-fluoro-3-[3-iodo-6-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-imidazo[1,2-a]pyrazin-6-yl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(F)c(C2(C)Cn3c(I)cnc3C(NC(=O)OC(C)(C)C)=N2)c1
InChIInChI=1S/C24H30FIN4O4/c1-22(2,3)33-18(31)11-14-8-9-16(25)15(10-14)24(7)13-30-17(26)12-27-20(30)19(29-24)28-21(32)34-23(4,5)6/h8-10,12H,11,13H2,1-7H3,(H,28,29,32)
InChIKeySBFYYOZLIAZJQQ-UHFFFAOYSA-N
XLogP4.71
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.43
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[3-[2-chloro-6-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-imidazo[1,2-a]pyrazin-6-yl]-4-fluorophenyl]acetate
CID 152940939
[6-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-formyl-6-methyl-5H-imidazo[1,2-a]pyrazin-8-yl]carbamic acid
CID 88542048
tert-butyl N-[(6R)-6-(5-amino-2-fluorophenyl)-2,3-dichloro-6-methyl-5H-imidazo[1,2-a]pyrazin-8-yl]carbamate
CID 86699182
tert-butyl N-[(6R)-2,3-dichloro-6-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-6-methyl-5H-imidazo[1,2-a]pyrazin-8-yl]carbamate
CID 86699184
tert-butyl N-[(5R)-5-[5-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-1-hydroxy-2,5-dimethyl-1-(methylamino)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 161197196
[6-(5-amino-2-fluorophenyl)-3-cyano-6-methyl-5H-imidazo[1,2-a]pyrazin-8-yl]carbamic acid
CID 67981031
tert-butyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-2H-1,4-thiazin-5-yl]carbamate
CID 118672491
tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate
CID 125499635
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388884
tert-butyl N-[(5S)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388885
2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-(5-cyclopropyl-3-fluoro-2-pyridinyl)ethanone;tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;5-cyclopropyl-3-fluoropyridine-2-carboxylic acid
CID 157204717
tert-butyl N-[(1S,5S)-5-(2-fluoro-5-iodophenyl)-2,2,5-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6,7-dihydro-1,4-thiazepin-3-yl]carbamate
CID 155155883

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-fluoro-3-[3-iodo-6-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-imidazo[1,2-a]pyrazin-6-yl]phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-fluoro-3-[3-iodo-6-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-imidazo[1,2-a]pyrazin-6-yl]phenyl]acetate (CID 146816732) is tert-butyl 2-[4-fluoro-3-[3-iodo-6-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-imidazo[1,2-a]pyrazin-6-yl]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-fluoro-3-[3-iodo-6-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-imidazo[1,2-a]pyrazin-6-yl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-fluoro-3-[3-iodo-6-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-imidazo[1,2-a]pyrazin-6-yl]phenyl]acetate is CC(C)(C)OC(=O)Cc1ccc(F)c(C2(C)Cn3c(I)cnc3C(NC(=O)OC(C)(C)C)=N2)c1.
What is the InChIKey of tert-butyl 2-[4-fluoro-3-[3-iodo-6-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-imidazo[1,2-a]pyrazin-6-yl]phenyl]acetate?
The InChIKey is SBFYYOZLIAZJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FIN4O4/c1-22(2,3)33-18(31)11-14-8-9-16(25)15(10-14)24(7)13-30-17(26)12-27-20(30)19(29-24)28-21(32)34-23(4,5)6/h8-10,12H,11,13H2,1-7H3,(H,28,29,32).
What are the key properties of tert-butyl 2-[4-fluoro-3-[3-iodo-6-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-imidazo[1,2-a]pyrazin-6-yl]phenyl]acetate?
tert-butyl 2-[4-fluoro-3-[3-iodo-6-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-imidazo[1,2-a]pyrazin-6-yl]phenyl]acetate has a molecular weight of 584.43 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-fluoro-3-[3-iodo-6-methyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-imidazo[1,2-a]pyrazin-6-yl]phenyl]acetate is sourced from PubChem (CID 146816732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).