ethane;[2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2-methylcyclopropyl)ethoxy] thiohypoiodite

C22H28F2INO2S — CID 169264678

IUPACethane;[2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2-methylcyclopropyl)ethoxy] thiohypoiodite
SMILESCC.CC1CC1C(COSI)c1cc(C(C)(C)O)c(F)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H22F2INO2S.C2H6/c1-11-8-14(11)15(10-26-27-23)17-9-16(20(2,3)25)18(22)19(24-17)12-4-6-13(21)7-5-12;1-2/h4-7,9,11,14-15,25H,8,10H2,1-3H3;1-2H3
InChIKeyKFSKPVHUFOTEOA-UHFFFAOYSA-N
MW535.44 g/mol
LogP7.03
Rot. Bonds7

About ethane;[2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2-methylcyclopropyl)ethoxy] thiohypoiodite

ethane;[2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2-methylcyclopropyl)ethoxy] thiohypoiodite (PubChem CID 169264678) has the molecular formula C22H28F2INO2S and a molecular weight of 535.44 g/mol. Its IUPAC name is ethane;[2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2-methylcyclopropyl)ethoxy] thiohypoiodite.

Molecular Properties

Compound Nameethane;[2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2-methylcyclopropyl)ethoxy] thiohypoiodite
PubChem CID169264678
Molecular FormulaC22H28F2INO2S
Molecular Weight535.44 g/mol
Exact Mass535.09
IUPAC Nameethane;[2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2-methylcyclopropyl)ethoxy] thiohypoiodite
SMILESCC.CC1CC1C(COSI)c1cc(C(C)(C)O)c(F)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H22F2INO2S.C2H6/c1-11-8-14(11)15(10-26-27-23)17-9-16(20(2,3)25)18(22)19(24-17)12-4-6-13(21)7-5-12;1-2/h4-7,9,11,14-15,25H,8,10H2,1-3H3;1-2H3
InChIKeyKFSKPVHUFOTEOA-UHFFFAOYSA-N
XLogP7.03
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.44
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[(2S)-2-amino-2-(1-fluorocyclopropyl)-1-hydroxyethyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol
CID 166792991
2-[6-(1-cyclopropyl-2-hydroxyethyl)-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]-2-methylpropanamide
CID 169264915
2-[6-(2-amino-1-cyclopropylethyl)-3-fluoro-2-(3-fluorophenyl)-4-pyridinyl]propan-2-ol
CID 156896004
2-[6-(2-azido-1-hydroxyethyl)-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol
CID 170434009
2-[6-[2-amino-2-(2-fluorocyclopropyl)-2-hydroxyethyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol
CID 166792977
1,1,1-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]propan-2-ol
CID 170611762
2-[6-(2-amino-1-cyclopropyl-2,2-dideuterio-1-hydroxyethyl)-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol
CID 166519722
2-[3-fluoro-2-(4-fluorophenyl)-6-(oxan-2-yl)-4-pyridinyl]propan-2-ol
CID 175877686
N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide
CID 166807792
2-[6-[3-[amino-[(Z)-2-amino-2-(8-methoxy-3-methylcinnolin-6-yl)ethenyl]amino]-1,1,1-trifluoropropan-2-yl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol
CID 170611825
N-[2-cyclopropyl-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-8-cyclopropyloxy-3-methylquinoline-6-carboxamide
CID 166807575
3-amino-1,1,1-trifluoro-2-[3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]propan-2-ol
CID 166519728

Frequently Asked Questions

What is the IUPAC name of ethane;[2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2-methylcyclopropyl)ethoxy] thiohypoiodite?
The IUPAC name of ethane;[2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2-methylcyclopropyl)ethoxy] thiohypoiodite (CID 169264678) is ethane;[2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2-methylcyclopropyl)ethoxy] thiohypoiodite.
What is the SMILES notation for ethane;[2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2-methylcyclopropyl)ethoxy] thiohypoiodite?
The canonical SMILES for ethane;[2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2-methylcyclopropyl)ethoxy] thiohypoiodite is CC.CC1CC1C(COSI)c1cc(C(C)(C)O)c(F)c(-c2ccc(F)cc2)n1.
What is the InChIKey of ethane;[2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2-methylcyclopropyl)ethoxy] thiohypoiodite?
The InChIKey is KFSKPVHUFOTEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2INO2S.C2H6/c1-11-8-14(11)15(10-26-27-23)17-9-16(20(2,3)25)18(22)19(24-17)12-4-6-13(21)7-5-12;1-2/h4-7,9,11,14-15,25H,8,10H2,1-3H3;1-2H3.
What are the key properties of ethane;[2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2-methylcyclopropyl)ethoxy] thiohypoiodite?
ethane;[2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2-methylcyclopropyl)ethoxy] thiohypoiodite has a molecular weight of 535.44 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2-methylcyclopropyl)ethoxy] thiohypoiodite is sourced from PubChem (CID 169264678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).