2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-hydroxy-3H-isoindol-2-ium-1-yl]acetonitrile

C30H22Cl3F3N5O4S+ — CID 177239632

IUPAC2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-hydroxy-3H-isoindol-2-ium-1-yl]acetonitrile
SMILESN#CCC1=[N+](C(=O)c2c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c2=O)Cc2cc(N3CCCN(C4CC4)C3=O)c(O)c(F)c21
InChIInChI=1S/C30H21Cl3F3N5O4S/c31-16-3-1-4-17(32)26(16)46-20-12-21(30(33,35)36)38-27(43)23(20)28(44)41-13-14-11-19(25(42)24(34)22(14)18(41)7-8-37)40-10-2-9-39(29(40)45)15-5-6-15/h1,3-4,11-12,15H,2,5-7,9-10,13H2,(H-,38,42,43,44)/p+1
InChIKeyYBWWQECTXYZHBK-UHFFFAOYSA-O
MW711.96 g/mol
LogP6.83
Rot. Bonds7

About 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-hydroxy-3H-isoindol-2-ium-1-yl]acetonitrile

2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-hydroxy-3H-isoindol-2-ium-1-yl]acetonitrile (PubChem CID 177239632) has the molecular formula C30H22Cl3F3N5O4S+ and a molecular weight of 711.96 g/mol. Its IUPAC name is 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-hydroxy-3H-isoindol-2-ium-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-hydroxy-3H-isoindol-2-ium-1-yl]acetonitrile
PubChem CID177239632
Molecular FormulaC30H22Cl3F3N5O4S+
Molecular Weight711.96 g/mol
Exact Mass710.04
IUPAC Name2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-hydroxy-3H-isoindol-2-ium-1-yl]acetonitrile
SMILESN#CCC1=[N+](C(=O)c2c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c2=O)Cc2cc(N3CCCN(C4CC4)C3=O)c(O)c(F)c21
InChIInChI=1S/C30H21Cl3F3N5O4S/c31-16-3-1-4-17(32)26(16)46-20-12-21(30(33,35)36)38-27(43)23(20)28(44)41-13-14-11-19(25(42)24(34)22(14)18(41)7-8-37)40-10-2-9-39(29(40)45)15-5-6-15/h1,3-4,11-12,15H,2,5-7,9-10,13H2,(H-,38,42,43,44)/p+1
InChIKeyYBWWQECTXYZHBK-UHFFFAOYSA-O
XLogP6.83
TPSA120.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.96
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-hydroxy-3H-isoindol-2-ium-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-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-hydroxy-3H-isoindol-2-ium-1-yl]acetonitrile?
The IUPAC name of 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-hydroxy-3H-isoindol-2-ium-1-yl]acetonitrile (CID 177239632) is 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-hydroxy-3H-isoindol-2-ium-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]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-hydroxy-3H-isoindol-2-ium-1-yl]acetonitrile?
The canonical SMILES for 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-hydroxy-3H-isoindol-2-ium-1-yl]acetonitrile is N#CCC1=[N+](C(=O)c2c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c2=O)Cc2cc(N3CCCN(C4CC4)C3=O)c(O)c(F)c21.
What is the InChIKey of 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-hydroxy-3H-isoindol-2-ium-1-yl]acetonitrile?
The InChIKey is YBWWQECTXYZHBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H21Cl3F3N5O4S/c31-16-3-1-4-17(32)26(16)46-20-12-21(30(33,35)36)38-27(43)23(20)28(44)41-13-14-11-19(25(42)24(34)22(14)18(41)7-8-37)40-10-2-9-39(29(40)45)15-5-6-15/h1,3-4,11-12,15H,2,5-7,9-10,13H2,(H-,38,42,43,44)/p+1.
What are the key properties of 2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-hydroxy-3H-isoindol-2-ium-1-yl]acetonitrile?
2-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-hydroxy-3H-isoindol-2-ium-1-yl]acetonitrile has a molecular weight of 711.96 g/mol, XLogP of 6.83, 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-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-7-fluoro-6-hydroxy-3H-isoindol-2-ium-1-yl]acetonitrile is sourced from PubChem (CID 177239632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).