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

C30H23Cl3F2N4O4S — CID 177238314

IUPAC2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESN#CC[C@@H]1c2cc(O)c(N3CCCC4(CC4)C3=O)cc2CN1C(=O)c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C30H23Cl3F2N4O4S/c31-17-3-1-4-18(32)25(17)44-22-13-23(30(33,34)35)37-26(41)24(22)27(42)39-14-15-11-20(21(40)12-16(15)19(39)5-9-36)38-10-2-6-29(7-8-29)28(38)43/h1,3-4,11-13,19,40H,2,5-8,10,14H2,(H,37,41)/t19-/m1/s1
InChIKeyBDDAJBCPAAPHOQ-LJQANCHMSA-N
MW679.96 g/mol
LogP7.34
Rot. Bonds6

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

2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile (PubChem CID 177238314) has the molecular formula C30H23Cl3F2N4O4S and a molecular weight of 679.96 g/mol. Its IUPAC name is 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile
PubChem CID177238314
Molecular FormulaC30H23Cl3F2N4O4S
Molecular Weight679.96 g/mol
Exact Mass678.05
IUPAC Name2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESN#CC[C@@H]1c2cc(O)c(N3CCCC4(CC4)C3=O)cc2CN1C(=O)c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C30H23Cl3F2N4O4S/c31-17-3-1-4-18(32)25(17)44-22-13-23(30(33,34)35)37-26(41)24(22)27(42)39-14-15-11-20(21(40)12-16(15)19(39)5-9-36)38-10-2-6-29(7-8-29)28(38)43/h1,3-4,11-13,19,40H,2,5-8,10,14H2,(H,37,41)/t19-/m1/s1
InChIKeyBDDAJBCPAAPHOQ-LJQANCHMSA-N
XLogP7.34
TPSA117.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.96
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile?
The IUPAC name of 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile (CID 177238314) is 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile?
The canonical SMILES for 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile is N#CC[C@@H]1c2cc(O)c(N3CCCC4(CC4)C3=O)cc2CN1C(=O)c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile?
The InChIKey is BDDAJBCPAAPHOQ-LJQANCHMSA-N. The full InChI is InChI=1S/C30H23Cl3F2N4O4S/c31-17-3-1-4-18(32)25(17)44-22-13-23(30(33,34)35)37-26(41)24(22)27(42)39-14-15-11-20(21(40)12-16(15)19(39)5-9-36)38-10-2-6-29(7-8-29)28(38)43/h1,3-4,11-13,19,40H,2,5-8,10,14H2,(H,37,41)/t19-/m1/s1.
What are the key properties of 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile?
2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile has a molecular weight of 679.96 g/mol, XLogP of 7.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-(4-oxo-5-azaspiro[2.5]octan-5-yl)-1,3-dihydroisoindol-1-yl]acetonitrile is sourced from PubChem (CID 177238314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).