N-[[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]-2-methylpropane-2-sulfinamide

C35H37Cl3F2N6O5S2 — CID 177238391

About N-[[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]-2-methylpropane-2-sulfinamide

N-[[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 177238391) has the molecular formula C35H37Cl3F2N6O5S2 and a molecular weight of 830.21 g/mol. Its IUPAC name is N-[[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 177238391
• Molecular Formula: C35H37Cl3F2N6O5S2
• Molecular Weight: 830.21 g/mol
• Exact Mass: 828.13
• IUPAC Name: N-[[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]-2-methylpropane-2-sulfinamide
• SMILES: CCN1CCCN(c2cc3c(cc2OC)C(CC#N)N(C(=O)c2c(Sc4c(Cl)ccc(CNS(=O)C(C)(C)C)c4Cl)cc(C(F)(F)Cl)[nH]c2=O)C3)C1=O
• InChI: InChI=1S/C35H37Cl3F2N6O5S2/c1-6-44-12-7-13-45(33(44)49)24-14-20-18-46(23(10-11-41)21(20)15-25(24)51-5)32(48)28-26(16-27(35(38,39)40)43-31(28)47)52-30-22(36)9-8-19(29(30)37)17-42-53(50)34(2,3)4/h8-9,14-16,23,42H,6-7,10,12-13,17-18H2,1-5H3,(H,43,47)
• InChIKey: JCZJONXEBFCVJA-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 138.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.21
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]-2-methylpropane-2-sulfinamide (CID 177238391) is N-[[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for N-[[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]-2-methylpropane-2-sulfinamide is CCN1CCCN(c2cc3c(cc2OC)C(CC#N)N(C(=O)c2c(Sc4c(Cl)ccc(CNS(=O)C(C)(C)C)c4Cl)cc(C(F)(F)Cl)[nH]c2=O)C3)C1=O.

What is the InChIKey of N-[[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]-2-methylpropane-2-sulfinamide?

The InChIKey is JCZJONXEBFCVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl3F2N6O5S2/c1-6-44-12-7-13-45(33(44)49)24-14-20-18-46(23(10-11-41)21(20)15-25(24)51-5)32(48)28-26(16-27(35(38,39)40)43-31(28)47)52-30-22(36)9-8-19(29(30)37)17-42-53(50)34(2,3)4/h8-9,14-16,23,42H,6-7,10,12-13,17-18H2,1-5H3,(H,43,47).

What are the key properties of N-[[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]-2-methylpropane-2-sulfinamide?

N-[[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 830.21 g/mol, XLogP of 7.94, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-[1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carbonyl]-2-oxo-1H-pyridin-4-yl]sulfanyl]phenyl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 177238391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).