4-[[3,5-dichloro-2-fluoro-6-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol;methane

C18H23Cl2FN2O3 — CID 162138539

IUPAC4-[[3,5-dichloro-2-fluoro-6-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol;methane
SMILESC.CC(C)c1cc(Oc2c(Cl)c(F)nc(N[C@H](C)CO)c2Cl)ccc1O
InChIInChI=1S/C17H19Cl2FN2O3.CH4/c1-8(2)11-6-10(4-5-12(11)24)25-15-13(18)16(20)22-17(14(15)19)21-9(3)7-23;/h4-6,8-9,23-24H,7H2,1-3H3,(H,21,22);1H4/t9-;/m1./s1
InChIKeyZJPSVLXRUJVNBY-SBSPUUFOSA-N
MW405.30 g/mol
LogP5.58
Rot. Bonds6

About 4-[[3,5-dichloro-2-fluoro-6-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol;methane

4-[[3,5-dichloro-2-fluoro-6-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol;methane (PubChem CID 162138539) has the molecular formula C18H23Cl2FN2O3 and a molecular weight of 405.30 g/mol. Its IUPAC name is 4-[[3,5-dichloro-2-fluoro-6-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol;methane.

Molecular Properties

Compound Name4-[[3,5-dichloro-2-fluoro-6-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol;methane
PubChem CID162138539
Molecular FormulaC18H23Cl2FN2O3
Molecular Weight405.30 g/mol
Exact Mass404.11
IUPAC Name4-[[3,5-dichloro-2-fluoro-6-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol;methane
SMILESC.CC(C)c1cc(Oc2c(Cl)c(F)nc(N[C@H](C)CO)c2Cl)ccc1O
InChIInChI=1S/C17H19Cl2FN2O3.CH4/c1-8(2)11-6-10(4-5-12(11)24)25-15-13(18)16(20)22-17(14(15)19)21-9(3)7-23;/h4-6,8-9,23-24H,7H2,1-3H3,(H,21,22);1H4/t9-;/m1./s1
InChIKeyZJPSVLXRUJVNBY-SBSPUUFOSA-N
XLogP5.58
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.30
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dichloro-2-fluoro-6-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol;methane?
The IUPAC name of 4-[[3,5-dichloro-2-fluoro-6-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol;methane (CID 162138539) is 4-[[3,5-dichloro-2-fluoro-6-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol;methane.
What is the SMILES notation for 4-[[3,5-dichloro-2-fluoro-6-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol;methane?
The canonical SMILES for 4-[[3,5-dichloro-2-fluoro-6-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol;methane is C.CC(C)c1cc(Oc2c(Cl)c(F)nc(N[C@H](C)CO)c2Cl)ccc1O.
What is the InChIKey of 4-[[3,5-dichloro-2-fluoro-6-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol;methane?
The InChIKey is ZJPSVLXRUJVNBY-SBSPUUFOSA-N. The full InChI is InChI=1S/C17H19Cl2FN2O3.CH4/c1-8(2)11-6-10(4-5-12(11)24)25-15-13(18)16(20)22-17(14(15)19)21-9(3)7-23;/h4-6,8-9,23-24H,7H2,1-3H3,(H,21,22);1H4/t9-;/m1./s1.
What are the key properties of 4-[[3,5-dichloro-2-fluoro-6-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol;methane?
4-[[3,5-dichloro-2-fluoro-6-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol;methane has a molecular weight of 405.30 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dichloro-2-fluoro-6-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol;methane is sourced from PubChem (CID 162138539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).