2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-1-yl]acetonitrile

C31H24Cl3F4N5O4S — CID 177239096

About 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-1-yl]acetonitrile

2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-1-yl]acetonitrile (PubChem CID 177239096) has the molecular formula C31H24Cl3F4N5O4S and a molecular weight of 744.98 g/mol. Its IUPAC name is 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-1-yl]acetonitrile
• PubChem CID: 177239096
• Molecular Formula: C31H24Cl3F4N5O4S
• Molecular Weight: 744.98 g/mol
• Exact Mass: 743.06
• IUPAC Name: 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-1-yl]acetonitrile
• SMILES: COc1c(N2CCCN(C3CC3)C2=O)cc2c(c1F)C(CC#N)N(C(=O)c1c(Sc3c(Cl)cc(F)cc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
• InChI: InChI=1S/C31H24Cl3F4N5O4S/c1-47-26-20(42-8-2-7-41(30(42)46)16-3-4-16)9-14-13-43(19(5-6-39)23(14)25(26)36)29(45)24-21(12-22(31(34,37)38)40-28(24)44)48-27-17(32)10-15(35)11-18(27)33/h9-12,16,19H,2-5,7-8,13H2,1H3,(H,40,44)
• InChIKey: FTYVIJDCXBMCAP-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 109.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.98
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-1-yl]acetonitrile?

The IUPAC name of 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-1-yl]acetonitrile (CID 177239096) is 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-1-yl]acetonitrile.

What is the SMILES notation for 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-1-yl]acetonitrile?

The canonical SMILES for 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-1-yl]acetonitrile is COc1c(N2CCCN(C3CC3)C2=O)cc2c(c1F)C(CC#N)N(C(=O)c1c(Sc3c(Cl)cc(F)cc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2.

What is the InChIKey of 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-1-yl]acetonitrile?

The InChIKey is FTYVIJDCXBMCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl3F4N5O4S/c1-47-26-20(42-8-2-7-41(30(42)46)16-3-4-16)9-14-13-43(19(5-6-39)23(14)25(26)36)29(45)24-21(12-22(31(34,37)38)40-28(24)44)48-27-17(32)10-15(35)11-18(27)33/h9-12,16,19H,2-5,7-8,13H2,1H3,(H,40,44).

What are the key properties of 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-1-yl]acetonitrile?

2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-1-yl]acetonitrile has a molecular weight of 744.98 g/mol, XLogP of 7.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichloro-4-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-1-yl]acetonitrile is sourced from PubChem (CID 177239096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).