2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-hydroxy-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindol-1-yl]acetonitrile

C28H21Cl3F2N4O4S — CID 177238387

IUPAC2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-hydroxy-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESN#CC[C@@H]1c2cc(N3CCCCC3=O)c(O)cc2CN1C(=O)c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C28H21Cl3F2N4O4S/c29-16-4-3-5-17(30)25(16)42-21-12-22(28(31,32)33)35-26(40)24(21)27(41)37-13-14-10-20(38)19(11-15(14)18(37)7-8-34)36-9-2-1-6-23(36)39/h3-5,10-12,18,38H,1-2,6-7,9,13H2,(H,35,40)/t18-/m1/s1
InChIKeyKJJNCAFHZVOIMI-GOSISDBHSA-N
MW653.92 g/mol
LogP6.95
Rot. Bonds6

About 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-hydroxy-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindol-1-yl]acetonitrile

2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-hydroxy-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindol-1-yl]acetonitrile (PubChem CID 177238387) has the molecular formula C28H21Cl3F2N4O4S and a molecular weight of 653.92 g/mol. Its IUPAC name is 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-hydroxy-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-hydroxy-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindol-1-yl]acetonitrile
PubChem CID177238387
Molecular FormulaC28H21Cl3F2N4O4S
Molecular Weight653.92 g/mol
Exact Mass652.03
IUPAC Name2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-hydroxy-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESN#CC[C@@H]1c2cc(N3CCCCC3=O)c(O)cc2CN1C(=O)c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C28H21Cl3F2N4O4S/c29-16-4-3-5-17(30)25(16)42-21-12-22(28(31,32)33)35-26(40)24(21)27(41)37-13-14-10-20(38)19(11-15(14)18(37)7-8-34)36-9-2-1-6-23(36)39/h3-5,10-12,18,38H,1-2,6-7,9,13H2,(H,35,40)/t18-/m1/s1
InChIKeyKJJNCAFHZVOIMI-GOSISDBHSA-N
XLogP6.95
TPSA117.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.92
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-hydroxy-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindol-1-yl]acetonitrile?
The IUPAC name of 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-hydroxy-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindol-1-yl]acetonitrile (CID 177238387) is 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-hydroxy-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindol-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-hydroxy-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindol-1-yl]acetonitrile?
The canonical SMILES for 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-hydroxy-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindol-1-yl]acetonitrile is N#CC[C@@H]1c2cc(N3CCCCC3=O)c(O)cc2CN1C(=O)c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-hydroxy-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindol-1-yl]acetonitrile?
The InChIKey is KJJNCAFHZVOIMI-GOSISDBHSA-N. The full InChI is InChI=1S/C28H21Cl3F2N4O4S/c29-16-4-3-5-17(30)25(16)42-21-12-22(28(31,32)33)35-26(40)24(21)27(41)37-13-14-10-20(38)19(11-15(14)18(37)7-8-34)36-9-2-1-6-23(36)39/h3-5,10-12,18,38H,1-2,6-7,9,13H2,(H,35,40)/t18-/m1/s1.
What are the key properties of 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-hydroxy-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindol-1-yl]acetonitrile?
2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-hydroxy-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindol-1-yl]acetonitrile has a molecular weight of 653.92 g/mol, XLogP of 6.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-hydroxy-6-(2-oxopiperidin-1-yl)-1,3-dihydroisoindol-1-yl]acetonitrile is sourced from PubChem (CID 177238387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).