(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

C28H32ClFN2O5 — CID 161416959

IUPAC(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
SMILESCOc1cc(C(=O)CC[C@@](C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO
InChIInChI=1S/C28H32ClFN2O5/c1-27(2,31)19-15-22(17-5-7-21(30)20(29)13-17)32-26(16-19)28(3,35)10-9-23(34)18-6-8-24(37-12-11-33)25(14-18)36-4/h5-8,13-16,33,35H,9-12,31H2,1-4H3/t28-/m1/s1
InChIKeyNQVYEJMIYRJJAY-MUUNZHRXSA-N
MW531.02 g/mol
LogP4.99
Rot. Bonds11

About (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

(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 (PubChem CID 161416959) has the molecular formula C28H32ClFN2O5 and a molecular weight of 531.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161416959
Molecular FormulaC28H32ClFN2O5
Molecular Weight531.02 g/mol
Exact Mass530.20
IUPAC Name(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
SMILESCOc1cc(C(=O)CC[C@@](C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO
InChIInChI=1S/C28H32ClFN2O5/c1-27(2,31)19-15-22(17-5-7-21(30)20(29)13-17)32-26(16-19)28(3,35)10-9-23(34)18-6-8-24(37-12-11-33)25(14-18)36-4/h5-8,13-16,33,35H,9-12,31H2,1-4H3/t28-/m1/s1
InChIKeyNQVYEJMIYRJJAY-MUUNZHRXSA-N
XLogP4.99
TPSA114.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.02
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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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
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 162133384
(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-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 160789718
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 160551131
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
2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 159711477
4-[4-(2-aminopropan-2-yl)-6-[(2S)-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-2-pyridinyl]benzonitrile
CID 160540136
4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 159129597
methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 159711478
4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 152876435
4-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
CID 158246504

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(C(=O)CC[C@@](C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO.
What is the InChIKey of (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?
The InChIKey is NQVYEJMIYRJJAY-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H32ClFN2O5/c1-27(2,31)19-15-22(17-5-7-21(30)20(29)13-17)32-26(16-19)28(3,35)10-9-23(34)18-6-8-24(37-12-11-33)25(14-18)36-4/h5-8,13-16,33,35H,9-12,31H2,1-4H3/t28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 531.02 g/mol, XLogP of 4.99, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161416959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).