2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile

C31H25Cl3F2N4O4S — CID 177238347

IUPAC2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESCc1c(O)c(N2CCCC3(CC3)C2=O)cc2c1C(CC#N)N(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C31H25Cl3F2N4O4S/c1-15-23-16(12-20(25(15)41)39-11-3-7-30(8-9-30)29(39)44)14-40(19(23)6-10-37)28(43)24-21(13-22(31(34,35)36)38-27(24)42)45-26-17(32)4-2-5-18(26)33/h2,4-5,12-13,19,41H,3,6-9,11,14H2,1H3,(H,38,42)
InChIKeyTZGZZIVOBJWTOP-UHFFFAOYSA-N
MW693.99 g/mol
LogP7.65
Rot. Bonds6

About 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile

2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile (PubChem CID 177238347) has the molecular formula C31H25Cl3F2N4O4S and a molecular weight of 693.99 g/mol. Its IUPAC name is 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile
PubChem CID177238347
Molecular FormulaC31H25Cl3F2N4O4S
Molecular Weight693.99 g/mol
Exact Mass692.06
IUPAC Name2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESCc1c(O)c(N2CCCC3(CC3)C2=O)cc2c1C(CC#N)N(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C31H25Cl3F2N4O4S/c1-15-23-16(12-20(25(15)41)39-11-3-7-30(8-9-30)29(39)44)14-40(19(23)6-10-37)28(43)24-21(13-22(31(34,35)36)38-27(24)42)45-26-17(32)4-2-5-18(26)33/h2,4-5,12-13,19,41H,3,6-9,11,14H2,1H3,(H,38,42)
InChIKeyTZGZZIVOBJWTOP-UHFFFAOYSA-N
XLogP7.65
TPSA117.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.99
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile?
The IUPAC name of 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile (CID 177238347) is 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile?
The canonical SMILES for 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile is Cc1c(O)c(N2CCCC3(CC3)C2=O)cc2c1C(CC#N)N(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2.
What is the InChIKey of 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile?
The InChIKey is TZGZZIVOBJWTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl3F2N4O4S/c1-15-23-16(12-20(25(15)41)39-11-3-7-30(8-9-30)29(39)44)14-40(19(23)6-10-37)28(43)24-21(13-22(31(34,35)36)38-27(24)42)45-26-17(32)4-2-5-18(26)33/h2,4-5,12-13,19,41H,3,6-9,11,14H2,1H3,(H,38,42).
What are the key properties of 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile?
2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile has a molecular weight of 693.99 g/mol, XLogP of 7.65, 6 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-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-7-methyl-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile is sourced from PubChem (CID 177238347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).