[5,7-difluoro-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]indol-1-yl] thiohypoiodite;methyl bicyclo[2.2.1]heptane-2-carboxylate

C22H22F3IN4O2S — CID 145012775

IUPAC[5,7-difluoro-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]indol-1-yl] thiohypoiodite;methyl bicyclo[2.2.1]heptane-2-carboxylate
SMILESCNc1nc(-c2cn(SI)c3c(F)cc(F)cc23)ncc1F.COC(=O)C1CC2CCC1C2
InChIInChI=1S/C13H8F3IN4S.C9H14O2/c1-18-13-10(16)4-19-12(20-13)8-5-21(22-17)11-7(8)2-6(14)3-9(11)15;1-11-9(10)8-5-6-2-3-7(8)4-6/h2-5H,1H3,(H,18,19,20);6-8H,2-5H2,1H3
InChIKeyLCBMOBFEPUHYNJ-UHFFFAOYSA-N
MW590.41 g/mol
LogP6.00
Rot. Bonds4

About [5,7-difluoro-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]indol-1-yl] thiohypoiodite;methyl bicyclo[2.2.1]heptane-2-carboxylate

[5,7-difluoro-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]indol-1-yl] thiohypoiodite;methyl bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 145012775) has the molecular formula C22H22F3IN4O2S and a molecular weight of 590.41 g/mol. Its IUPAC name is [5,7-difluoro-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]indol-1-yl] thiohypoiodite;methyl bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[5,7-difluoro-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]indol-1-yl] thiohypoiodite;methyl bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID145012775
Molecular FormulaC22H22F3IN4O2S
Molecular Weight590.41 g/mol
Exact Mass590.05
IUPAC Name[5,7-difluoro-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]indol-1-yl] thiohypoiodite;methyl bicyclo[2.2.1]heptane-2-carboxylate
SMILESCNc1nc(-c2cn(SI)c3c(F)cc(F)cc23)ncc1F.COC(=O)C1CC2CCC1C2
InChIInChI=1S/C13H8F3IN4S.C9H14O2/c1-18-13-10(16)4-19-12(20-13)8-5-21(22-17)11-7(8)2-6(14)3-9(11)15;1-11-9(10)8-5-6-2-3-7(8)4-6/h2-5H,1H3,(H,18,19,20);6-8H,2-5H2,1H3
InChIKeyLCBMOBFEPUHYNJ-UHFFFAOYSA-N
XLogP6.00
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.41
LogP ≤ 56.00
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

[5-cyano-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[(1-methylimidazole-4-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite
CID 146509711
ethyl bicyclo[2.2.1]heptane-2-carboxylate;5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine
CID 142296663
[5-cyano-7-fluoro-3-[5-fluoro-4-[[3-(methylamino)cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite;1-methylimidazole-4-carbaldehyde
CID 145012799
ethane;methyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate
CID 144524146
[5,7-difluoro-3-[5-fluoro-4-methyl-6-[[3-(6-methylpyrimidin-4-yl)oxycyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite
CID 137494221
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196
methyl (2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 90161913
3-[[5-fluoro-2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134526902
3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 167524450
methyl (2R,3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 121353584
methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 158455704
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-methylbicyclo[2.2.2]octane-2-carboxamide
CID 118728822

Frequently Asked Questions

What is the IUPAC name of [5,7-difluoro-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]indol-1-yl] thiohypoiodite;methyl bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [5,7-difluoro-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]indol-1-yl] thiohypoiodite;methyl bicyclo[2.2.1]heptane-2-carboxylate (CID 145012775) is [5,7-difluoro-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]indol-1-yl] thiohypoiodite;methyl bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [5,7-difluoro-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]indol-1-yl] thiohypoiodite;methyl bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [5,7-difluoro-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]indol-1-yl] thiohypoiodite;methyl bicyclo[2.2.1]heptane-2-carboxylate is CNc1nc(-c2cn(SI)c3c(F)cc(F)cc23)ncc1F.COC(=O)C1CC2CCC1C2.
What is the InChIKey of [5,7-difluoro-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]indol-1-yl] thiohypoiodite;methyl bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LCBMOBFEPUHYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3IN4S.C9H14O2/c1-18-13-10(16)4-19-12(20-13)8-5-21(22-17)11-7(8)2-6(14)3-9(11)15;1-11-9(10)8-5-6-2-3-7(8)4-6/h2-5H,1H3,(H,18,19,20);6-8H,2-5H2,1H3.
What are the key properties of [5,7-difluoro-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]indol-1-yl] thiohypoiodite;methyl bicyclo[2.2.1]heptane-2-carboxylate?
[5,7-difluoro-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]indol-1-yl] thiohypoiodite;methyl bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 590.41 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-difluoro-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]indol-1-yl] thiohypoiodite;methyl bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 145012775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).