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

C28H23Cl3F2N4O5S — CID 177238895

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

N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide (PubChem CID 177238895) has the molecular formula C28H23Cl3F2N4O5S and a molecular weight of 671.94 g/mol. Its IUPAC name is N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide.

Molecular Properties

• Compound Name: N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide
• PubChem CID: 177238895
• Molecular Formula: C28H23Cl3F2N4O5S
• Molecular Weight: 671.94 g/mol
• Exact Mass: 670.04
• IUPAC Name: N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide
• SMILES: COCCCN(C=O)c1cc2c(cc1OC)CN(C(=O)c1c(Sc3c(Cl)ccc(C#N)c3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
• InChI: InChI=1S/C28H23Cl3F2N4O5S/c1-41-7-3-6-36(14-38)19-8-16-12-37(13-17(16)9-20(19)42-2)27(40)23-21(10-22(28(31,32)33)35-26(23)39)43-25-18(29)5-4-15(11-34)24(25)30/h4-5,8-10,14H,3,6-7,12-13H2,1-2H3,(H,35,39)
• InChIKey: CMJQFZJTVPJGDB-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 115.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.94
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide?

The IUPAC name of N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide (CID 177238895) is N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide.

What is the SMILES notation for N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide?

The canonical SMILES for N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide is COCCCN(C=O)c1cc2c(cc1OC)CN(C(=O)c1c(Sc3c(Cl)ccc(C#N)c3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2.

What is the InChIKey of N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide?

The InChIKey is CMJQFZJTVPJGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl3F2N4O5S/c1-41-7-3-6-36(14-38)19-8-16-12-37(13-17(16)9-20(19)42-2)27(40)23-21(10-22(28(31,32)33)35-26(23)39)43-25-18(29)5-4-15(11-34)24(25)30/h4-5,8-10,14H,3,6-7,12-13H2,1-2H3,(H,35,39).

What are the key properties of N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide?

N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide has a molecular weight of 671.94 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyanophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1,3-dihydroisoindol-5-yl]-N-(3-methoxypropyl)formamide is sourced from PubChem (CID 177238895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).