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

C20H17ClFN3O2 — CID 118211443

IUPACmethyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]pyridine-3-carboxylate
SMILESCCc1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)OC
InChIInChI=1S/C20H17ClFN3O2/c1-3-12-10-24-19(14-8-13(21)4-5-16(14)22)9-18(12)25-17-6-7-23-11-15(17)20(26)27-2/h4-11H,3H2,1-2H3,(H,23,24,25)
InChIKeyYTUGIMCLUVBHNE-UHFFFAOYSA-N
MW385.83 g/mol
LogP5.03
Rot. Bonds5

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

methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]pyridine-3-carboxylate (PubChem CID 118211443) has the molecular formula C20H17ClFN3O2 and a molecular weight of 385.83 g/mol. Its IUPAC name is methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]pyridine-3-carboxylate
PubChem CID118211443
Molecular FormulaC20H17ClFN3O2
Molecular Weight385.83 g/mol
Exact Mass385.10
IUPAC Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]pyridine-3-carboxylate
SMILESCCc1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)OC
InChIInChI=1S/C20H17ClFN3O2/c1-3-12-10-24-19(14-8-13(21)4-5-16(14)22)9-18(12)25-17-6-7-23-11-15(17)20(26)27-2/h4-11H,3H2,1-2H3,(H,23,24,25)
InChIKeyYTUGIMCLUVBHNE-UHFFFAOYSA-N
XLogP5.03
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.83
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]pyridine-3-carboxylate (CID 118211443) is methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]pyridine-3-carboxylate is CCc1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)OC.
What is the InChIKey of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]pyridine-3-carboxylate?
The InChIKey is YTUGIMCLUVBHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O2/c1-3-12-10-24-19(14-8-13(21)4-5-16(14)22)9-18(12)25-17-6-7-23-11-15(17)20(26)27-2/h4-11H,3H2,1-2H3,(H,23,24,25).
What are the key properties of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]pyridine-3-carboxylate?
methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]pyridine-3-carboxylate has a molecular weight of 385.83 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethyl-4-pyridinyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 118211443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).