6-[chloro(difluoro)methyl]-4-[[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid

C20H18Cl2F2N2O5S — CID 177239374

IUPAC6-[chloro(difluoro)methyl]-4-[[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2ccc(Cl)c(Sc3cc(C(F)(F)Cl)[nH]c(=O)c3C(=O)O)c2C1
InChIInChI=1S/C20H18Cl2F2N2O5S/c1-19(2,3)31-18(30)26-7-9-4-5-11(21)15(10(9)8-26)32-12-6-13(20(22,23)24)25-16(27)14(12)17(28)29/h4-6H,7-8H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyOFRUKKPKHWGVBM-UHFFFAOYSA-N
MW507.34 g/mol
LogP5.42
Rot. Bonds4

About 6-[chloro(difluoro)methyl]-4-[[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid

6-[chloro(difluoro)methyl]-4-[[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 177239374) has the molecular formula C20H18Cl2F2N2O5S and a molecular weight of 507.34 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-[[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-4-[[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID177239374
Molecular FormulaC20H18Cl2F2N2O5S
Molecular Weight507.34 g/mol
Exact Mass506.03
IUPAC Name6-[chloro(difluoro)methyl]-4-[[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2ccc(Cl)c(Sc3cc(C(F)(F)Cl)[nH]c(=O)c3C(=O)O)c2C1
InChIInChI=1S/C20H18Cl2F2N2O5S/c1-19(2,3)31-18(30)26-7-9-4-5-11(21)15(10(9)8-26)32-12-6-13(20(22,23)24)25-16(27)14(12)17(28)29/h4-6H,7-8H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyOFRUKKPKHWGVBM-UHFFFAOYSA-N
XLogP5.42
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.34
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-4-[[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[chloro(difluoro)methyl]-4-[[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid (CID 177239374) is 6-[chloro(difluoro)methyl]-4-[[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-[[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[chloro(difluoro)methyl]-4-[[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1Cc2ccc(Cl)c(Sc3cc(C(F)(F)Cl)[nH]c(=O)c3C(=O)O)c2C1.
What is the InChIKey of 6-[chloro(difluoro)methyl]-4-[[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is OFRUKKPKHWGVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F2N2O5S/c1-19(2,3)31-18(30)26-7-9-4-5-11(21)15(10(9)8-26)32-12-6-13(20(22,23)24)25-16(27)14(12)17(28)29/h4-6H,7-8H2,1-3H3,(H,25,27)(H,28,29).
What are the key properties of 6-[chloro(difluoro)methyl]-4-[[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid?
6-[chloro(difluoro)methyl]-4-[[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 507.34 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(difluoro)methyl]-4-[[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 177239374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).