(2,3,4,5,6-pentafluorophenyl) 6-[N-[tert-butyl(methyl)carbamoyl]-5-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyanilino]pyridine-3-sulfonate

C31H23ClF9N3O5S — CID 138676861

IUPAC(2,3,4,5,6-pentafluorophenyl) 6-[N-[tert-butyl(methyl)carbamoyl]-5-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyanilino]pyridine-3-sulfonate
SMILESCOc1cc(-c2ccc(F)c(C(F)(F)F)c2)c(Cl)cc1N(C(=O)N(C)C(C)(C)C)c1ccc(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)cn1
InChIInChI=1S/C31H23ClF9N3O5S/c1-30(2,3)43(4)29(45)44(20-12-18(32)16(11-21(20)48-5)14-6-8-19(33)17(10-14)31(39,40)41)22-9-7-15(13-42-22)50(46,47)49-28-26(37)24(35)23(34)25(36)27(28)38/h6-13H,1-5H3
InChIKeyPZNGLBXLAOJVLZ-UHFFFAOYSA-N
MW756.04 g/mol
LogP9.02
Rot. Bonds7

About (2,3,4,5,6-pentafluorophenyl) 6-[N-[tert-butyl(methyl)carbamoyl]-5-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyanilino]pyridine-3-sulfonate

(2,3,4,5,6-pentafluorophenyl) 6-[N-[tert-butyl(methyl)carbamoyl]-5-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyanilino]pyridine-3-sulfonate (PubChem CID 138676861) has the molecular formula C31H23ClF9N3O5S and a molecular weight of 756.04 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 6-[N-[tert-butyl(methyl)carbamoyl]-5-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyanilino]pyridine-3-sulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 6-[N-[tert-butyl(methyl)carbamoyl]-5-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyanilino]pyridine-3-sulfonate
PubChem CID138676861
Molecular FormulaC31H23ClF9N3O5S
Molecular Weight756.04 g/mol
Exact Mass755.09
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 6-[N-[tert-butyl(methyl)carbamoyl]-5-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyanilino]pyridine-3-sulfonate
SMILESCOc1cc(-c2ccc(F)c(C(F)(F)F)c2)c(Cl)cc1N(C(=O)N(C)C(C)(C)C)c1ccc(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)cn1
InChIInChI=1S/C31H23ClF9N3O5S/c1-30(2,3)43(4)29(45)44(20-12-18(32)16(11-21(20)48-5)14-6-8-19(33)17(10-14)31(39,40)41)22-9-7-15(13-42-22)50(46,47)49-28-26(37)24(35)23(34)25(36)27(28)38/h6-13H,1-5H3
InChIKeyPZNGLBXLAOJVLZ-UHFFFAOYSA-N
XLogP9.02
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.04
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 6-[N-[tert-butyl(methyl)carbamoyl]-5-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyanilino]pyridine-3-sulfonate with MolForge

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

Launch Full Analysis

Related Compounds

6-[N-acetyl-5-chloro-2-methoxy-4-[3-(trifluoromethyl)phenyl]anilino]pyridine-3-sulfonyl chloride
CID 159134037
phenyl 6-(4-bromo-N-[tert-butyl(methyl)carbamoyl]-2-methoxyanilino)pyridine-3-sulfonate
CID 138676851
1-[5-chloro-2-methoxy-4-(3,4,5-trifluorophenyl)phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea
CID 134201231
1-[5-chloro-4-(4-chloro-3-cyanophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea
CID 134201293
1-[5-chloro-4-(3-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea
CID 134201193
1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea
CID 134201227
2-chloro-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
CID 53224345
4-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]benzoic acid
CID 53228331
N-[5-chloro-2-methoxy-4-(3-propan-2-yloxyphenyl)phenyl]-N-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]propanamide
CID 147845082
3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxybenzamide
CID 154465002
N-[4-[3-(difluoromethyl)-4,5-difluorophenyl]-5-fluoro-2-methoxyphenyl]-N-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]propanamide
CID 159761372
1-[4-(2,5-dichlorophenyl)-2-(trifluoromethyl)phenyl]ethanone
CID 175647095

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 6-[N-[tert-butyl(methyl)carbamoyl]-5-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyanilino]pyridine-3-sulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 6-[N-[tert-butyl(methyl)carbamoyl]-5-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyanilino]pyridine-3-sulfonate (CID 138676861) is (2,3,4,5,6-pentafluorophenyl) 6-[N-[tert-butyl(methyl)carbamoyl]-5-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyanilino]pyridine-3-sulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 6-[N-[tert-butyl(methyl)carbamoyl]-5-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyanilino]pyridine-3-sulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 6-[N-[tert-butyl(methyl)carbamoyl]-5-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyanilino]pyridine-3-sulfonate is COc1cc(-c2ccc(F)c(C(F)(F)F)c2)c(Cl)cc1N(C(=O)N(C)C(C)(C)C)c1ccc(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)cn1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 6-[N-[tert-butyl(methyl)carbamoyl]-5-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyanilino]pyridine-3-sulfonate?
The InChIKey is PZNGLBXLAOJVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClF9N3O5S/c1-30(2,3)43(4)29(45)44(20-12-18(32)16(11-21(20)48-5)14-6-8-19(33)17(10-14)31(39,40)41)22-9-7-15(13-42-22)50(46,47)49-28-26(37)24(35)23(34)25(36)27(28)38/h6-13H,1-5H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 6-[N-[tert-butyl(methyl)carbamoyl]-5-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyanilino]pyridine-3-sulfonate?
(2,3,4,5,6-pentafluorophenyl) 6-[N-[tert-butyl(methyl)carbamoyl]-5-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyanilino]pyridine-3-sulfonate has a molecular weight of 756.04 g/mol, XLogP of 9.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 6-[N-[tert-butyl(methyl)carbamoyl]-5-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyanilino]pyridine-3-sulfonate is sourced from PubChem (CID 138676861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).