methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]pyridine-3-carboxylate

C21H19ClFN3O3 — CID 146296303

IUPACmethyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)c(=O)[nH]c1C(C)C
InChIInChI=1S/C21H19ClFN3O3/c1-11(2)19-18(25-17-6-7-24-10-15(17)21(28)29-3)9-14(20(27)26-19)13-8-12(22)4-5-16(13)23/h4-11H,1-3H3,(H,24,25)(H,26,27)
InChIKeyLSQUIRUFNDMALH-UHFFFAOYSA-N
MW415.85 g/mol
LogP4.88
Rot. Bonds5

About methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]pyridine-3-carboxylate

methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]pyridine-3-carboxylate (PubChem CID 146296303) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]pyridine-3-carboxylate
PubChem CID146296303
Molecular FormulaC21H19ClFN3O3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Namemethyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)c(=O)[nH]c1C(C)C
InChIInChI=1S/C21H19ClFN3O3/c1-11(2)19-18(25-17-6-7-24-10-15(17)21(28)29-3)9-14(20(27)26-19)13-8-12(22)4-5-16(13)23/h4-11H,1-3H3,(H,24,25)(H,26,27)
InChIKeyLSQUIRUFNDMALH-UHFFFAOYSA-N
XLogP4.88
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]pyridine-3-carboxylate with MolForge

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Related Compounds

[(4-Phenylbutan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 4142818
pyridin-3-ylmethyl N-[[4-[(5-chloro-2-pyrrolidin-1-ylbenzoyl)amino]phenyl]methyl]carbamate
CID 156781177
[(2-Phenylpropyl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 16305548
{[2-Chloro-6-(trifluoromethyl)phenyl]carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 24980272
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2100173
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 6-chloropyridine-3-carboxylate
CID 2363881
[(2-Phenylethyl)carbamoyl]methyl 6-chloropyridine-3-carboxylate
CID 2363936
{[2-(4-Fluorophenyl)ethyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 2364084
{[2-(4-Fluorophenyl)ethyl]carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 2364389
[2-(4-Carbamoylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2427882
methyl (10R,14S)-5-amino-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylate
CID 90060620
Synthesis of 4-[[2-amino-6-(5-chloro-2-fluoro-phenyl)-3-isopropenyl-4-pyridyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
CID 118211146

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]pyridine-3-carboxylate (CID 146296303) is methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]pyridine-3-carboxylate is COC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)c(=O)[nH]c1C(C)C.
What is the InChIKey of methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]pyridine-3-carboxylate?
The InChIKey is LSQUIRUFNDMALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/c1-11(2)19-18(25-17-6-7-24-10-15(17)21(28)29-3)9-14(20(27)26-19)13-8-12(22)4-5-16(13)23/h4-11H,1-3H3,(H,24,25)(H,26,27).
What are the key properties of methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]pyridine-3-carboxylate?
methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]pyridine-3-carboxylate has a molecular weight of 415.85 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 146296303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).