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

C26H22Cl3F2N3O5S — CID 177238315

IUPACN-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide
SMILESCOCCCN(C=O)c1cc2c(cc1O)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C26H22Cl3F2N3O5S/c1-39-7-3-6-33(13-35)18-8-14-11-34(12-15(14)9-19(18)36)25(38)22-20(10-21(26(29,30)31)32-24(22)37)40-23-16(27)4-2-5-17(23)28/h2,4-5,8-10,13,36H,3,6-7,11-12H2,1H3,(H,32,37)
InChIKeyOQSFTFWTZOTZCL-UHFFFAOYSA-N
MW632.90 g/mol
LogP5.98
Rot. Bonds10

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

N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide (PubChem CID 177238315) has the molecular formula C26H22Cl3F2N3O5S and a molecular weight of 632.90 g/mol. Its IUPAC name is N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide.

Molecular Properties

Compound NameN-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide
PubChem CID177238315
Molecular FormulaC26H22Cl3F2N3O5S
Molecular Weight632.90 g/mol
Exact Mass631.03
IUPAC NameN-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide
SMILESCOCCCN(C=O)c1cc2c(cc1O)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C26H22Cl3F2N3O5S/c1-39-7-3-6-33(13-35)18-8-14-11-34(12-15(14)9-19(18)36)25(38)22-20(10-21(26(29,30)31)32-24(22)37)40-23-16(27)4-2-5-17(23)28/h2,4-5,8-10,13,36H,3,6-7,11-12H2,1H3,(H,32,37)
InChIKeyOQSFTFWTZOTZCL-UHFFFAOYSA-N
XLogP5.98
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.90
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide?
The IUPAC name of N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide (CID 177238315) is N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide.
What is the SMILES notation for N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide?
The canonical SMILES for N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide is COCCCN(C=O)c1cc2c(cc1O)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2.
What is the InChIKey of N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide?
The InChIKey is OQSFTFWTZOTZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3F2N3O5S/c1-39-7-3-6-33(13-35)18-8-14-11-34(12-15(14)9-19(18)36)25(38)22-20(10-21(26(29,30)31)32-24(22)37)40-23-16(27)4-2-5-17(23)28/h2,4-5,8-10,13,36H,3,6-7,11-12H2,1H3,(H,32,37).
What are the key properties of N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide?
N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide has a molecular weight of 632.90 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide is sourced from PubChem (CID 177238315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).