6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]pyridine-2-carboxamide

C31H27Cl2FN4O2 — CID 24753593

IUPAC6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]pyridine-2-carboxamide
SMILESCN(CCC#N)Cc1ccc(NC(=O)c2cccc(Cc3cc(Cl)ccc3OCc3ccc(Cl)cc3F)n2)cc1
InChIInChI=1S/C31H27Cl2FN4O2/c1-38(15-3-14-35)19-21-6-11-26(12-7-21)37-31(39)29-5-2-4-27(36-29)17-23-16-24(32)10-13-30(23)40-20-22-8-9-25(33)18-28(22)34/h2,4-13,16,18H,3,15,17,19-20H2,1H3,(H,37,39)
InChIKeyAZEJOCVYKGXFKV-UHFFFAOYSA-N
MW577.49 g/mol
LogP7.30
Rot. Bonds11

About 6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]pyridine-2-carboxamide

6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]pyridine-2-carboxamide (PubChem CID 24753593) has the molecular formula C31H27Cl2FN4O2 and a molecular weight of 577.49 g/mol. Its IUPAC name is 6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]pyridine-2-carboxamide
PubChem CID24753593
Molecular FormulaC31H27Cl2FN4O2
Molecular Weight577.49 g/mol
Exact Mass576.15
IUPAC Name6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]pyridine-2-carboxamide
SMILESCN(CCC#N)Cc1ccc(NC(=O)c2cccc(Cc3cc(Cl)ccc3OCc3ccc(Cl)cc3F)n2)cc1
InChIInChI=1S/C31H27Cl2FN4O2/c1-38(15-3-14-35)19-21-6-11-26(12-7-21)37-31(39)29-5-2-4-27(36-29)17-23-16-24(32)10-13-30(23)40-20-22-8-9-25(33)18-28(22)34/h2,4-13,16,18H,3,15,17,19-20H2,1H3,(H,37,39)
InChIKeyAZEJOCVYKGXFKV-UHFFFAOYSA-N
XLogP7.30
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.49
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylic acid
CID 11495634
6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N-(4-chlorophenyl)sulfonylpyridine-2-carboxamide
CID 71519482
4-chloro-6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 59384279
sodium 6-[[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 23690263
ethyl 6-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 59384265
sodium 6-[[2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 68838059
methyl 6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-methylpyridine-2-carboxylate
CID 71024238
6-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-2-carboxamide;hydrochloride
CID 140535401
sodium 5-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-3-carboxylate
CID 23686962
ethane;ethyl 6-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-2-carboxylate
CID 143249319
sodium 4-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-2-carboxylate
CID 23678184
2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786412

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]pyridine-2-carboxamide (CID 24753593) is 6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]pyridine-2-carboxamide is CN(CCC#N)Cc1ccc(NC(=O)c2cccc(Cc3cc(Cl)ccc3OCc3ccc(Cl)cc3F)n2)cc1.
What is the InChIKey of 6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]pyridine-2-carboxamide?
The InChIKey is AZEJOCVYKGXFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2FN4O2/c1-38(15-3-14-35)19-21-6-11-26(12-7-21)37-31(39)29-5-2-4-27(36-29)17-23-16-24(32)10-13-30(23)40-20-22-8-9-25(33)18-28(22)34/h2,4-13,16,18H,3,15,17,19-20H2,1H3,(H,37,39).
What are the key properties of 6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]pyridine-2-carboxamide?
6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]pyridine-2-carboxamide has a molecular weight of 577.49 g/mol, XLogP of 7.30, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-N-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 24753593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).