3-[acetyl(methyl)amino]-N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-formylpropanamide

C28H23Cl3F2N4O5S — CID 177238336

IUPAC3-[acetyl(methyl)amino]-N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-formylpropanamide
SMILESCC(=O)N(C)CCC(=O)N(C=O)c1ccc2c(c1)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C28H23Cl3F2N4O5S/c1-15(39)35(2)9-8-23(40)37(14-38)18-7-6-16-12-36(13-17(16)10-18)27(42)24-21(11-22(28(31,32)33)34-26(24)41)43-25-19(29)4-3-5-20(25)30/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,34,41)
InChIKeyYICJUIIJCZNFRP-UHFFFAOYSA-N
MW671.94 g/mol
LogP5.63
Rot. Bonds9

About 3-[acetyl(methyl)amino]-N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-formylpropanamide

3-[acetyl(methyl)amino]-N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-formylpropanamide (PubChem CID 177238336) has the molecular formula C28H23Cl3F2N4O5S and a molecular weight of 671.94 g/mol. Its IUPAC name is 3-[acetyl(methyl)amino]-N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-formylpropanamide.

Molecular Properties

Compound Name3-[acetyl(methyl)amino]-N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-formylpropanamide
PubChem CID177238336
Molecular FormulaC28H23Cl3F2N4O5S
Molecular Weight671.94 g/mol
Exact Mass670.04
IUPAC Name3-[acetyl(methyl)amino]-N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-formylpropanamide
SMILESCC(=O)N(C)CCC(=O)N(C=O)c1ccc2c(c1)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C28H23Cl3F2N4O5S/c1-15(39)35(2)9-8-23(40)37(14-38)18-7-6-16-12-36(13-17(16)10-18)27(42)24-21(11-22(28(31,32)33)34-26(24)41)43-25-19(29)4-3-5-20(25)30/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,34,41)
InChIKeyYICJUIIJCZNFRP-UHFFFAOYSA-N
XLogP5.63
TPSA110.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.94
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(methyl)amino]-N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-formylpropanamide?
The IUPAC name of 3-[acetyl(methyl)amino]-N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-formylpropanamide (CID 177238336) is 3-[acetyl(methyl)amino]-N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-formylpropanamide.
What is the SMILES notation for 3-[acetyl(methyl)amino]-N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-formylpropanamide?
The canonical SMILES for 3-[acetyl(methyl)amino]-N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-formylpropanamide is CC(=O)N(C)CCC(=O)N(C=O)c1ccc2c(c1)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2.
What is the InChIKey of 3-[acetyl(methyl)amino]-N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-formylpropanamide?
The InChIKey is YICJUIIJCZNFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl3F2N4O5S/c1-15(39)35(2)9-8-23(40)37(14-38)18-7-6-16-12-36(13-17(16)10-18)27(42)24-21(11-22(28(31,32)33)34-26(24)41)43-25-19(29)4-3-5-20(25)30/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,34,41).
What are the key properties of 3-[acetyl(methyl)amino]-N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-formylpropanamide?
3-[acetyl(methyl)amino]-N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-formylpropanamide has a molecular weight of 671.94 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(methyl)amino]-N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-formylpropanamide is sourced from PubChem (CID 177238336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).