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

C21H17ClFN3O3 — CID 146296322

IUPACmethyl 4-[[5-(5-chloro-2-fluorophenyl)-2-cyclopropyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)c(=O)[nH]c1C1CC1
InChIInChI=1S/C21H17ClFN3O3/c1-29-21(28)15-10-24-7-6-17(15)25-18-9-14(13-8-12(22)4-5-16(13)23)20(27)26-19(18)11-2-3-11/h4-11H,2-3H2,1H3,(H,24,25)(H,26,27)
InChIKeyAVIKPPXWZQNKEL-UHFFFAOYSA-N
MW413.84 g/mol
LogP4.64
Rot. Bonds5

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

methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-cyclopropyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate (PubChem CID 146296322) has the molecular formula C21H17ClFN3O3 and a molecular weight of 413.84 g/mol. Its IUPAC name is methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-cyclopropyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-(5-chloro-2-fluorophenyl)-2-cyclopropyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate
PubChem CID146296322
Molecular FormulaC21H17ClFN3O3
Molecular Weight413.84 g/mol
Exact Mass413.09
IUPAC Namemethyl 4-[[5-(5-chloro-2-fluorophenyl)-2-cyclopropyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)c(=O)[nH]c1C1CC1
InChIInChI=1S/C21H17ClFN3O3/c1-29-21(28)15-10-24-7-6-17(15)25-18-9-14(13-8-12(22)4-5-16(13)23)20(27)26-19(18)11-2-3-11/h4-11H,2-3H2,1H3,(H,24,25)(H,26,27)
InChIKeyAVIKPPXWZQNKEL-UHFFFAOYSA-N
XLogP4.64
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-cyclopropyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-cyclopropyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate (CID 146296322) is methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-cyclopropyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-cyclopropyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-cyclopropyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate is COC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)c(=O)[nH]c1C1CC1.
What is the InChIKey of methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-cyclopropyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate?
The InChIKey is AVIKPPXWZQNKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O3/c1-29-21(28)15-10-24-7-6-17(15)25-18-9-14(13-8-12(22)4-5-16(13)23)20(27)26-19(18)11-2-3-11/h4-11H,2-3H2,1H3,(H,24,25)(H,26,27).
What are the key properties of methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-cyclopropyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate?
methyl 4-[[5-(5-chloro-2-fluorophenyl)-2-cyclopropyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate has a molecular weight of 413.84 g/mol, XLogP of 4.64, 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)-2-cyclopropyl-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 146296322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).