2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpropylamino)-2-pyridinyl]-5-methoxyphenol

C22H22ClFN2O2 — CID 137290851

IUPAC2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpropylamino)-2-pyridinyl]-5-methoxyphenol
SMILESCOc1ccc(-c2cc(-c3ccc(Cl)c(F)c3)cc(NCC(C)C)n2)c(O)c1
InChIInChI=1S/C22H22ClFN2O2/c1-13(2)12-25-22-10-15(14-4-7-18(23)19(24)8-14)9-20(26-22)17-6-5-16(28-3)11-21(17)27/h4-11,13,27H,12H2,1-3H3,(H,25,26)
InChIKeyZDZWAAMLHAETLX-UHFFFAOYSA-N
MW400.88 g/mol
LogP5.99
Rot. Bonds6

About 2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpropylamino)-2-pyridinyl]-5-methoxyphenol

2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpropylamino)-2-pyridinyl]-5-methoxyphenol (PubChem CID 137290851) has the molecular formula C22H22ClFN2O2 and a molecular weight of 400.88 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpropylamino)-2-pyridinyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpropylamino)-2-pyridinyl]-5-methoxyphenol
PubChem CID137290851
Molecular FormulaC22H22ClFN2O2
Molecular Weight400.88 g/mol
Exact Mass400.14
IUPAC Name2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpropylamino)-2-pyridinyl]-5-methoxyphenol
SMILESCOc1ccc(-c2cc(-c3ccc(Cl)c(F)c3)cc(NCC(C)C)n2)c(O)c1
InChIInChI=1S/C22H22ClFN2O2/c1-13(2)12-25-22-10-15(14-4-7-18(23)19(24)8-14)9-20(26-22)17-6-5-16(28-3)11-21(17)27/h4-11,13,27H,12H2,1-3H3,(H,25,26)
InChIKeyZDZWAAMLHAETLX-UHFFFAOYSA-N
XLogP5.99
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.88
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-chloro-3-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol
CID 137290858
2-[4-(4-chloro-3-fluorophenyl)-6-(3-propan-2-yloxypropylamino)-2-pyridinyl]-5-methoxyphenol
CID 137290865
2-[4-(4-chloro-3-fluorophenyl)-6-(3-methoxypropylamino)-2-pyridinyl]-5-methoxyphenol
CID 137290856
2-[4-(4-chloro-3-fluorophenyl)-6-[2-(1H-imidazol-5-yl)ethylamino]-2-pyridinyl]-5-methoxyphenol
CID 137290861
2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-5-methoxyphenol
CID 137290854
2-[4-(2-chloro-6-fluorophenyl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]-5-methoxyphenol
CID 137307091
2-[2-amino-6-(2,4-dichlorophenyl)-4-pyridinyl]-5-methoxyphenol
CID 175922121
N-[4-[2-(5-fluoro-2-hydroxyphenyl)-6-(2-methylpropylamino)-4-pyridinyl]phenyl]acetamide
CID 137290680
2-[4-(4-chloro-3-fluorophenyl)-6-[2-(1H-imidazol-5-yl)ethylamino]-2-pyridinyl]-4-methylphenol
CID 137290609
2-chloro-5-(2-fluoro-4-methoxyphenyl)phenol
CID 53221331
6-N-[(4-methoxyphenyl)methyl]-2-methyl-4-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 112868056
2-(6-chloropyridazin-3-yl)-5-methoxyphenol
CID 135731737

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpropylamino)-2-pyridinyl]-5-methoxyphenol?
The IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpropylamino)-2-pyridinyl]-5-methoxyphenol (CID 137290851) is 2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpropylamino)-2-pyridinyl]-5-methoxyphenol.
What is the SMILES notation for 2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpropylamino)-2-pyridinyl]-5-methoxyphenol?
The canonical SMILES for 2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpropylamino)-2-pyridinyl]-5-methoxyphenol is COc1ccc(-c2cc(-c3ccc(Cl)c(F)c3)cc(NCC(C)C)n2)c(O)c1.
What is the InChIKey of 2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpropylamino)-2-pyridinyl]-5-methoxyphenol?
The InChIKey is ZDZWAAMLHAETLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O2/c1-13(2)12-25-22-10-15(14-4-7-18(23)19(24)8-14)9-20(26-22)17-6-5-16(28-3)11-21(17)27/h4-11,13,27H,12H2,1-3H3,(H,25,26).
What are the key properties of 2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpropylamino)-2-pyridinyl]-5-methoxyphenol?
2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpropylamino)-2-pyridinyl]-5-methoxyphenol has a molecular weight of 400.88 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpropylamino)-2-pyridinyl]-5-methoxyphenol is sourced from PubChem (CID 137290851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).