methyl 4-[[5-bromo-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylate

C18H12BrClFN3O2 — CID 118211432

IUPACmethyl 4-[[5-bromo-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1Br
InChIInChI=1S/C18H12BrClFN3O2/c1-26-18(25)12-8-22-5-4-15(12)24-17-7-16(23-9-13(17)19)11-6-10(20)2-3-14(11)21/h2-9H,1H3,(H,22,23,24)
InChIKeyLZHVOSSVSLVEMJ-UHFFFAOYSA-N
MW436.67 g/mol
LogP5.23
Rot. Bonds4

About methyl 4-[[5-bromo-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylate

methyl 4-[[5-bromo-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylate (PubChem CID 118211432) has the molecular formula C18H12BrClFN3O2 and a molecular weight of 436.67 g/mol. Its IUPAC name is methyl 4-[[5-bromo-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-bromo-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylate
PubChem CID118211432
Molecular FormulaC18H12BrClFN3O2
Molecular Weight436.67 g/mol
Exact Mass434.98
IUPAC Namemethyl 4-[[5-bromo-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1Br
InChIInChI=1S/C18H12BrClFN3O2/c1-26-18(25)12-8-22-5-4-15(12)24-17-7-16(23-9-13(17)19)11-6-10(20)2-3-14(11)21/h2-9H,1H3,(H,22,23,24)
InChIKeyLZHVOSSVSLVEMJ-UHFFFAOYSA-N
XLogP5.23
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate
CID 118211355
methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-3-carboxylate
CID 53372324
(2R)-2-aminopropan-1-ol;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2R)-1-hydroxypropan-2-yl]pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;trimethylalumane
CID 159406352
methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate
CID 146296346
methyl 4-[[2-(5-chloro-2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 58866023
methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-cyclopropyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate
CID 146296322
4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-3-pyridinyl]propan-2-ol;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate
CID 159094398
methyl 4-[[2-(5-chloro-2-fluorophenyl)-6,6-dimethyl-5,7-dihydrocyclopenta[d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 58866042
4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide
CID 118211560
4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxybutan-2-yl)pyridine-3-carboxamide
CID 118211840
methyl 4-fluoropyridine-3-carboxylate
CID 46311150
4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2-[4-(5-chloro-2-fluorophenyl)cyclohexyl]propan-2-ol;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;bis(methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate);methyl 4,6-dichloropyridine-3-carboxylate
CID 159399811

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-bromo-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[5-bromo-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylate (CID 118211432) is methyl 4-[[5-bromo-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[5-bromo-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[5-bromo-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylate is COC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1Br.
What is the InChIKey of methyl 4-[[5-bromo-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylate?
The InChIKey is LZHVOSSVSLVEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClFN3O2/c1-26-18(25)12-8-22-5-4-15(12)24-17-7-16(23-9-13(17)19)11-6-10(20)2-3-14(11)21/h2-9H,1H3,(H,22,23,24).
What are the key properties of methyl 4-[[5-bromo-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylate?
methyl 4-[[5-bromo-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylate has a molecular weight of 436.67 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-bromo-2-(5-chloro-2-fluorophenyl)-4-pyridinyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 118211432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).