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

C26H23Cl3F2N4O3S — CID 177238503

IUPACN-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-[3-(methylamino)propyl]formamide
SMILESCNCCCN(C=O)c1ccc2c(c1)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C26H23Cl3F2N4O3S/c1-32-8-3-9-34(14-36)17-7-6-15-12-35(13-16(15)10-17)25(38)22-20(11-21(26(29,30)31)33-24(22)37)39-23-18(27)4-2-5-19(23)28/h2,4-7,10-11,14,32H,3,8-9,12-13H2,1H3,(H,33,37)
InChIKeyJFGDOHUYEMRZEA-UHFFFAOYSA-N
MW615.92 g/mol
LogP5.85
Rot. Bonds10

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

N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-[3-(methylamino)propyl]formamide (PubChem CID 177238503) has the molecular formula C26H23Cl3F2N4O3S and a molecular weight of 615.92 g/mol. Its IUPAC name is N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-[3-(methylamino)propyl]formamide.

Molecular Properties

Compound NameN-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-[3-(methylamino)propyl]formamide
PubChem CID177238503
Molecular FormulaC26H23Cl3F2N4O3S
Molecular Weight615.92 g/mol
Exact Mass614.05
IUPAC NameN-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-[3-(methylamino)propyl]formamide
SMILESCNCCCN(C=O)c1ccc2c(c1)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C26H23Cl3F2N4O3S/c1-32-8-3-9-34(14-36)17-7-6-15-12-35(13-16(15)10-17)25(38)22-20(11-21(26(29,30)31)33-24(22)37)39-23-18(27)4-2-5-19(23)28/h2,4-7,10-11,14,32H,3,8-9,12-13H2,1H3,(H,33,37)
InChIKeyJFGDOHUYEMRZEA-UHFFFAOYSA-N
XLogP5.85
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.92
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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]-1,3-dihydroisoindol-5-yl]-N-[3-(methylamino)propyl]formamide?
The IUPAC name of N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-[3-(methylamino)propyl]formamide (CID 177238503) is N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-[3-(methylamino)propyl]formamide.
What is the SMILES notation for N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-[3-(methylamino)propyl]formamide?
The canonical SMILES for N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-[3-(methylamino)propyl]formamide is CNCCCN(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 N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-[3-(methylamino)propyl]formamide?
The InChIKey is JFGDOHUYEMRZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl3F2N4O3S/c1-32-8-3-9-34(14-36)17-7-6-15-12-35(13-16(15)10-17)25(38)22-20(11-21(26(29,30)31)33-24(22)37)39-23-18(27)4-2-5-19(23)28/h2,4-7,10-11,14,32H,3,8-9,12-13H2,1H3,(H,33,37).
What are the key properties of N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-[3-(methylamino)propyl]formamide?
N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]-N-[3-(methylamino)propyl]formamide has a molecular weight of 615.92 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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]-1,3-dihydroisoindol-5-yl]-N-[3-(methylamino)propyl]formamide is sourced from PubChem (CID 177238503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).