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

C26H21Cl3F2N4O3S — CID 177238502

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

N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]pyrrolidine-1-carboxamide (PubChem CID 177238502) has the molecular formula C26H21Cl3F2N4O3S and a molecular weight of 613.90 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]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]pyrrolidine-1-carboxamide
• PubChem CID: 177238502
• Molecular Formula: C26H21Cl3F2N4O3S
• Molecular Weight: 613.90 g/mol
• Exact Mass: 612.04
• IUPAC Name: N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]pyrrolidine-1-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2)N1CCCC1
• InChI: InChI=1S/C26H21Cl3F2N4O3S/c27-17-4-3-5-18(28)22(17)39-19-11-20(26(29,30)31)33-23(36)21(19)24(37)35-12-14-6-7-16(10-15(14)13-35)32-25(38)34-8-1-2-9-34/h3-7,10-11H,1-2,8-9,12-13H2,(H,32,38)(H,33,36)
• InChIKey: ZEALCMFSOLSDQB-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.90
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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]pyrrolidine-1-carboxamide?

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]pyrrolidine-1-carboxamide (CID 177238502) is N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]pyrrolidine-1-carboxamide.

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]pyrrolidine-1-carboxamide?

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]pyrrolidine-1-carboxamide is O=C(Nc1ccc2c(c1)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2)N1CCCC1.

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]pyrrolidine-1-carboxamide?

The InChIKey is ZEALCMFSOLSDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl3F2N4O3S/c27-17-4-3-5-18(28)22(17)39-19-11-20(26(29,30)31)33-23(36)21(19)24(37)35-12-14-6-7-16(10-15(14)13-35)32-25(38)34-8-1-2-9-34/h3-7,10-11H,1-2,8-9,12-13H2,(H,32,38)(H,33,36).

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]pyrrolidine-1-carboxamide?

N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]pyrrolidine-1-carboxamide has a molecular weight of 613.90 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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]pyrrolidine-1-carboxamide is sourced from PubChem (CID 177238502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).