2-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindol-1-yl]acetonitrile

C31H23Cl3F5N5O4S — CID 177239679

IUPAC2-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESN#CCC1c2cc(O)c(N3CCCN(C4CC4)C3=O)cc2CN1C(=O)c1c(Sc2c(Cl)ccc(C(F)(F)F)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C31H23Cl3F5N5O4S/c32-18-5-4-17(31(37,38)39)25(33)26(18)49-22-12-23(30(34,35)36)41-27(46)24(22)28(47)44-13-14-10-20(21(45)11-16(14)19(44)6-7-40)43-9-1-8-42(29(43)48)15-2-3-15/h4-5,10-12,15,19,45H,1-3,6,8-9,13H2,(H,41,46)
InChIKeyWHGYUTGOPDBHQB-UHFFFAOYSA-N
MW762.97 g/mol
LogP8.25
Rot. Bonds7

About 2-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindol-1-yl]acetonitrile

2-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindol-1-yl]acetonitrile (PubChem CID 177239679) has the molecular formula C31H23Cl3F5N5O4S and a molecular weight of 762.97 g/mol. Its IUPAC name is 2-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindol-1-yl]acetonitrile
PubChem CID177239679
Molecular FormulaC31H23Cl3F5N5O4S
Molecular Weight762.97 g/mol
Exact Mass761.05
IUPAC Name2-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESN#CCC1c2cc(O)c(N3CCCN(C4CC4)C3=O)cc2CN1C(=O)c1c(Sc2c(Cl)ccc(C(F)(F)F)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C31H23Cl3F5N5O4S/c32-18-5-4-17(31(37,38)39)25(33)26(18)49-22-12-23(30(34,35)36)41-27(46)24(22)28(47)44-13-14-10-20(21(45)11-16(14)19(44)6-7-40)43-9-1-8-42(29(43)48)15-2-3-15/h4-5,10-12,15,19,45H,1-3,6,8-9,13H2,(H,41,46)
InChIKeyWHGYUTGOPDBHQB-UHFFFAOYSA-N
XLogP8.25
TPSA120.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.97
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindol-1-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindol-1-yl]acetonitrile?
The IUPAC name of 2-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindol-1-yl]acetonitrile (CID 177239679) is 2-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindol-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindol-1-yl]acetonitrile?
The canonical SMILES for 2-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindol-1-yl]acetonitrile is N#CCC1c2cc(O)c(N3CCCN(C4CC4)C3=O)cc2CN1C(=O)c1c(Sc2c(Cl)ccc(C(F)(F)F)c2Cl)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of 2-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindol-1-yl]acetonitrile?
The InChIKey is WHGYUTGOPDBHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl3F5N5O4S/c32-18-5-4-17(31(37,38)39)25(33)26(18)49-22-12-23(30(34,35)36)41-27(46)24(22)28(47)44-13-14-10-20(21(45)11-16(14)19(44)6-7-40)43-9-1-8-42(29(43)48)15-2-3-15/h4-5,10-12,15,19,45H,1-3,6,8-9,13H2,(H,41,46).
What are the key properties of 2-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindol-1-yl]acetonitrile?
2-[2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindol-1-yl]acetonitrile has a molecular weight of 762.97 g/mol, XLogP of 8.25, 7 rotatable bonds, 2 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-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-1,3-dihydroisoindol-1-yl]acetonitrile is sourced from PubChem (CID 177239679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).