6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-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

C31H27Cl3F5N5O4S — CID 177238327

IUPAC6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-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
SMILESCCN1CCCN(c2cc3c(cc2O)C(CC#N)N(C)C3)C1=O.O=Cc1c(Sc2c(Cl)ccc(C(F)(F)F)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C17H22N4O2.C14H5Cl3F5NO2S/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;15-7-2-1-6(14(20,21)22)10(16)11(7)26-8-3-9(13(17,18)19)23-12(25)5(8)4-24/h9-10,14,22H,3-5,7-8,11H2,1-2H3;1-4H,(H,23,25)
InChIKeyDEUXVXMMXOWUNV-UHFFFAOYSA-N
MW767.00 g/mol
LogP8.40
Rot. Bonds7

About 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-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

6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-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 177238327) has the molecular formula C31H27Cl3F5N5O4S and a molecular weight of 767.00 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-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 Name6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-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 CID177238327
Molecular FormulaC31H27Cl3F5N5O4S
Molecular Weight767.00 g/mol
Exact Mass765.08
IUPAC Name6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-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
SMILESCCN1CCCN(c2cc3c(cc2O)C(CC#N)N(C)C3)C1=O.O=Cc1c(Sc2c(Cl)ccc(C(F)(F)F)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C17H22N4O2.C14H5Cl3F5NO2S/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;15-7-2-1-6(14(20,21)22)10(16)11(7)26-8-3-9(13(17,18)19)23-12(25)5(8)4-24/h9-10,14,22H,3-5,7-8,11H2,1-2H3;1-4H,(H,23,25)
InChIKeyDEUXVXMMXOWUNV-UHFFFAOYSA-N
XLogP8.40
TPSA120.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.00
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-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 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-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 177238327) is 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-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 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-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 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-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.O=Cc1c(Sc2c(Cl)ccc(C(F)(F)F)c2Cl)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-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 DEUXVXMMXOWUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2.C14H5Cl3F5NO2S/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;15-7-2-1-6(14(20,21)22)10(16)11(7)26-8-3-9(13(17,18)19)23-12(25)5(8)4-24/h9-10,14,22H,3-5,7-8,11H2,1-2H3;1-4H,(H,23,25).
What are the key properties of 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-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?
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-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 767.00 g/mol, XLogP of 8.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-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 177238327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).