methyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate

C21H15ClF3N3O3 — CID 58614857

IUPACmethyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2cc(NC(=O)c3ccc(C(F)(F)F)nc3C)ccc2Cl)nc1
InChIInChI=1S/C21H15ClF3N3O3/c1-11-14(5-8-18(27-11)21(23,24)25)19(29)28-13-4-6-16(22)15(9-13)17-7-3-12(10-26-17)20(30)31-2/h3-10H,1-2H3,(H,28,29)
InChIKeyKDYUFNZPKPFUBU-UHFFFAOYSA-N
MW449.82 g/mol
LogP5.16
Rot. Bonds4

About methyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate

methyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate (PubChem CID 58614857) has the molecular formula C21H15ClF3N3O3 and a molecular weight of 449.82 g/mol. Its IUPAC name is methyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate
PubChem CID58614857
Molecular FormulaC21H15ClF3N3O3
Molecular Weight449.82 g/mol
Exact Mass449.08
IUPAC Namemethyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2cc(NC(=O)c3ccc(C(F)(F)F)nc3C)ccc2Cl)nc1
InChIInChI=1S/C21H15ClF3N3O3/c1-11-14(5-8-18(27-11)21(23,24)25)19(29)28-13-4-6-16(22)15(9-13)17-7-3-12(10-26-17)20(30)31-2/h3-10H,1-2H3,(H,28,29)
InChIKeyKDYUFNZPKPFUBU-UHFFFAOYSA-N
XLogP5.16
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.82
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate 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 methyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate (CID 58614857) is methyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate is COC(=O)c1ccc(-c2cc(NC(=O)c3ccc(C(F)(F)F)nc3C)ccc2Cl)nc1.
What is the InChIKey of methyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate?
The InChIKey is KDYUFNZPKPFUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O3/c1-11-14(5-8-18(27-11)21(23,24)25)19(29)28-13-4-6-16(22)15(9-13)17-7-3-12(10-26-17)20(30)31-2/h3-10H,1-2H3,(H,28,29).
What are the key properties of methyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate?
methyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate has a molecular weight of 449.82 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 58614857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).