methyl 4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]pyridine-3-carboxylate

C22H15ClFN3O2 — CID 70660044

IUPACmethyl 4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc2ccccc12
InChIInChI=1S/C22H15ClFN3O2/c1-29-22(28)16-12-25-9-8-19(16)27-20-11-21(15-10-13(23)6-7-17(15)24)26-18-5-3-2-4-14(18)20/h2-12H,1H3,(H,25,26,27)
InChIKeyRIEPEGLECPBKBV-UHFFFAOYSA-N
MW407.83 g/mol
LogP5.62
Rot. Bonds4

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

methyl 4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 70660044) has the molecular formula C22H15ClFN3O2 and a molecular weight of 407.83 g/mol. Its IUPAC name is methyl 4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]pyridine-3-carboxylate
PubChem CID70660044
Molecular FormulaC22H15ClFN3O2
Molecular Weight407.83 g/mol
Exact Mass407.08
IUPAC Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc2ccccc12
InChIInChI=1S/C22H15ClFN3O2/c1-29-22(28)16-12-25-9-8-19(16)27-20-11-21(15-10-13(23)6-7-17(15)24)26-18-5-3-2-4-14(18)20/h2-12H,1H3,(H,25,26,27)
InChIKeyRIEPEGLECPBKBV-UHFFFAOYSA-N
XLogP5.62
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.83
LogP ≤ 55.62
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)quinolin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]pyridine-3-carboxylate (CID 70660044) is methyl 4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]pyridine-3-carboxylate is COC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc2ccccc12.
What is the InChIKey of methyl 4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is RIEPEGLECPBKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O2/c1-29-22(28)16-12-25-9-8-19(16)27-20-11-21(15-10-13(23)6-7-17(15)24)26-18-5-3-2-4-14(18)20/h2-12H,1H3,(H,25,26,27).
What are the key properties of methyl 4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]pyridine-3-carboxylate?
methyl 4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 407.83 g/mol, XLogP of 5.62, 4 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)quinolin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 70660044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).