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

C22H21ClFN3O3 — CID 118211138

IUPACmethyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropyl)-4-pyridinyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1CC(C)OC
InChIInChI=1S/C22H21ClFN3O3/c1-13(29-2)8-14-11-26-21(16-9-15(23)4-5-18(16)24)10-20(14)27-19-6-7-25-12-17(19)22(28)30-3/h4-7,9-13H,8H2,1-3H3,(H,25,26,27)
InChIKeySLYOJSXVAJQBSH-UHFFFAOYSA-N
MW429.88 g/mol
LogP5.04
Rot. Bonds7

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

methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropyl)-4-pyridinyl]amino]pyridine-3-carboxylate (PubChem CID 118211138) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropyl)-4-pyridinyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropyl)-4-pyridinyl]amino]pyridine-3-carboxylate
PubChem CID118211138
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropyl)-4-pyridinyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1CC(C)OC
InChIInChI=1S/C22H21ClFN3O3/c1-13(29-2)8-14-11-26-21(16-9-15(23)4-5-18(16)24)10-20(14)27-19-6-7-25-12-17(19)22(28)30-3/h4-7,9-13H,8H2,1-3H3,(H,25,26,27)
InChIKeySLYOJSXVAJQBSH-UHFFFAOYSA-N
XLogP5.04
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.88
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropyl)-4-pyridinyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropyl)-4-pyridinyl]amino]pyridine-3-carboxylate (CID 118211138) is methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropyl)-4-pyridinyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropyl)-4-pyridinyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropyl)-4-pyridinyl]amino]pyridine-3-carboxylate is COC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1CC(C)OC.
What is the InChIKey of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropyl)-4-pyridinyl]amino]pyridine-3-carboxylate?
The InChIKey is SLYOJSXVAJQBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c1-13(29-2)8-14-11-26-21(16-9-15(23)4-5-18(16)24)10-20(14)27-19-6-7-25-12-17(19)22(28)30-3/h4-7,9-13H,8H2,1-3H3,(H,25,26,27).
What are the key properties of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropyl)-4-pyridinyl]amino]pyridine-3-carboxylate?
methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropyl)-4-pyridinyl]amino]pyridine-3-carboxylate has a molecular weight of 429.88 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-(2-methoxypropyl)-4-pyridinyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 118211138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).