4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one

C28H32ClFN2O4 — CID 162133384

IUPAC4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one
SMILESCCOc1ccc(C(=O)CCC(C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)cc1OC
InChIInChI=1S/C28H32ClFN2O4/c1-6-36-24-10-8-18(14-25(24)35-5)23(33)11-12-28(4,34)26-16-19(27(2,3)31)15-22(32-26)17-7-9-21(30)20(29)13-17/h7-10,13-16,34H,6,11-12,31H2,1-5H3
InChIKeyWUMLFLZITITDSK-UHFFFAOYSA-N
MW515.03 g/mol
LogP6.01
Rot. Bonds10

About 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one

4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one (PubChem CID 162133384) has the molecular formula C28H32ClFN2O4 and a molecular weight of 515.03 g/mol. Its IUPAC name is 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one.

Molecular Properties

Compound Name4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one
PubChem CID162133384
Molecular FormulaC28H32ClFN2O4
Molecular Weight515.03 g/mol
Exact Mass514.20
IUPAC Name4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one
SMILESCCOc1ccc(C(=O)CCC(C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)cc1OC
InChIInChI=1S/C28H32ClFN2O4/c1-6-36-24-10-8-18(14-25(24)35-5)23(33)11-12-28(4,34)26-16-19(27(2,3)31)15-22(32-26)17-7-9-21(30)20(29)13-17/h7-10,13-16,34H,6,11-12,31H2,1-5H3
InChIKeyWUMLFLZITITDSK-UHFFFAOYSA-N
XLogP6.01
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.03
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide
CID 159096742
(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 161416959
(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
CID 159834871
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 160551131
tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;tert-butyl N-[2-[2-[5-(4-ethoxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
CID 161311680
4-[2-[4-[4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]ethyl]-1H-tetrazol-5-one
CID 158379962
4-[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 160789718
2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]pyridine-4-carboxamide
CID 159152793
4-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
CID 158246504
4-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 146758647
tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxypropoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
CID 161485029
[(2R)-1-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]propan-2-yl] propan-2-yl carbonate
CID 159325646

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one?
The IUPAC name of 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one (CID 162133384) is 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one.
What is the SMILES notation for 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one?
The canonical SMILES for 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one is CCOc1ccc(C(=O)CCC(C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)cc1OC.
What is the InChIKey of 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one?
The InChIKey is WUMLFLZITITDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN2O4/c1-6-36-24-10-8-18(14-25(24)35-5)23(33)11-12-28(4,34)26-16-19(27(2,3)31)15-22(32-26)17-7-9-21(30)20(29)13-17/h7-10,13-16,34H,6,11-12,31H2,1-5H3.
What are the key properties of 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one?
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one has a molecular weight of 515.03 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one is sourced from PubChem (CID 162133384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).