3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-N-quinolin-2-ylpyridine-2,5-diamine

C22H18ClFN4O — CID 146185116

IUPAC3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-N-quinolin-2-ylpyridine-2,5-diamine
SMILESCC(Oc1cc(Nc2ccc3ccccc3n2)cnc1N)c1cc(F)ccc1Cl
InChIInChI=1S/C22H18ClFN4O/c1-13(17-10-15(24)7-8-18(17)23)29-20-11-16(12-26-22(20)25)27-21-9-6-14-4-2-3-5-19(14)28-21/h2-13H,1H3,(H2,25,26)(H,27,28)
InChIKeyWWGAVRCCGPHWDE-UHFFFAOYSA-N
MW408.86 g/mol
LogP5.89
Rot. Bonds5

About 3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-N-quinolin-2-ylpyridine-2,5-diamine

3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-N-quinolin-2-ylpyridine-2,5-diamine (PubChem CID 146185116) has the molecular formula C22H18ClFN4O and a molecular weight of 408.86 g/mol. Its IUPAC name is 3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-N-quinolin-2-ylpyridine-2,5-diamine.

Molecular Properties

Compound Name3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-N-quinolin-2-ylpyridine-2,5-diamine
PubChem CID146185116
Molecular FormulaC22H18ClFN4O
Molecular Weight408.86 g/mol
Exact Mass408.12
IUPAC Name3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-N-quinolin-2-ylpyridine-2,5-diamine
SMILESCC(Oc1cc(Nc2ccc3ccccc3n2)cnc1N)c1cc(F)ccc1Cl
InChIInChI=1S/C22H18ClFN4O/c1-13(17-10-15(24)7-8-18(17)23)29-20-11-16(12-26-22(20)25)27-21-9-6-14-4-2-3-5-19(14)28-21/h2-13H,1H3,(H2,25,26)(H,27,28)
InChIKeyWWGAVRCCGPHWDE-UHFFFAOYSA-N
XLogP5.89
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.86
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-N-quinolin-2-ylpyridine-2,5-diamine?
The IUPAC name of 3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-N-quinolin-2-ylpyridine-2,5-diamine (CID 146185116) is 3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-N-quinolin-2-ylpyridine-2,5-diamine.
What is the SMILES notation for 3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-N-quinolin-2-ylpyridine-2,5-diamine?
The canonical SMILES for 3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-N-quinolin-2-ylpyridine-2,5-diamine is CC(Oc1cc(Nc2ccc3ccccc3n2)cnc1N)c1cc(F)ccc1Cl.
What is the InChIKey of 3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-N-quinolin-2-ylpyridine-2,5-diamine?
The InChIKey is WWGAVRCCGPHWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O/c1-13(17-10-15(24)7-8-18(17)23)29-20-11-16(12-26-22(20)25)27-21-9-6-14-4-2-3-5-19(14)28-21/h2-13H,1H3,(H2,25,26)(H,27,28).
What are the key properties of 3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-N-quinolin-2-ylpyridine-2,5-diamine?
3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-N-quinolin-2-ylpyridine-2,5-diamine has a molecular weight of 408.86 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-N-quinolin-2-ylpyridine-2,5-diamine is sourced from PubChem (CID 146185116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).