4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile

C31H31Cl3F2N6O4S — CID 177238647

About 4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile

4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile (PubChem CID 177238647) has the molecular formula C31H31Cl3F2N6O4S and a molecular weight of 728.05 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile
• PubChem CID: 177238647
• Molecular Formula: C31H31Cl3F2N6O4S
• Molecular Weight: 728.05 g/mol
• Exact Mass: 726.12
• IUPAC Name: 4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile
• SMILES: CCN1CCCN(c2cc3c(cc2O)C(CC#N)N(C)C3)C1=O.NCc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C=O)c1Cl
• InChI: InChI=1S/C17H22N4O2.C14H9Cl3F2N2O2S/c1-3-20-7-4-8-21(17(20)23)15-9-12-11-19(2)14(5-6-18)13(12)10-16(15)22;15-8-2-1-6(4-20)11(16)12(8)24-9-3-10(14(17,18)19)21-13(23)7(9)5-22/h9-10,14,22H,3-5,7-8,11H2,1-2H3;1-3,5H,4,20H2,(H,21,23)
• InChIKey: LLVSTXLRWGWDAS-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 146.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.05
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile?

The IUPAC name of 4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile (CID 177238647) is 4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile.

What is the SMILES notation for 4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile?

The canonical SMILES for 4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile is CCN1CCCN(c2cc3c(cc2O)C(CC#N)N(C)C3)C1=O.NCc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C=O)c1Cl.

What is the InChIKey of 4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile?

The InChIKey is LLVSTXLRWGWDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2.C14H9Cl3F2N2O2S/c1-3-20-7-4-8-21(17(20)23)15-9-12-11-19(2)14(5-6-18)13(12)10-16(15)22;15-8-2-1-6(4-20)11(16)12(8)24-9-3-10(14(17,18)19)21-13(23)7(9)5-22/h9-10,14,22H,3-5,7-8,11H2,1-2H3;1-3,5H,4,20H2,(H,21,23).

What are the key properties of 4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile?

4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile has a molecular weight of 728.05 g/mol, XLogP of 6.84, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(aminomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde;2-[5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-2-methyl-1,3-dihydroisoindol-1-yl]acetonitrile is sourced from PubChem (CID 177238647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).