3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-2-methylpropanoic acid

C18H19Cl2FN2O4 — CID 20732434

IUPAC3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-2-methylpropanoic acid
SMILESCC(CNc1nc(F)c(Cl)c(Oc2ccc(O)c(C(C)C)c2)c1Cl)C(=O)O
InChIInChI=1S/C18H19Cl2FN2O4/c1-8(2)11-6-10(4-5-12(11)24)27-15-13(19)16(21)23-17(14(15)20)22-7-9(3)18(25)26/h4-6,8-9,24H,7H2,1-3H3,(H,22,23)(H,25,26)
InChIKeyJAWCKMSVIFQKDW-UHFFFAOYSA-N
MW417.26 g/mol
LogP5.28
Rot. Bonds7

About 3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-2-methylpropanoic acid

3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-2-methylpropanoic acid (PubChem CID 20732434) has the molecular formula C18H19Cl2FN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is 3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-2-methylpropanoic acid
PubChem CID20732434
Molecular FormulaC18H19Cl2FN2O4
Molecular Weight417.26 g/mol
Exact Mass416.07
IUPAC Name3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-2-methylpropanoic acid
SMILESCC(CNc1nc(F)c(Cl)c(Oc2ccc(O)c(C(C)C)c2)c1Cl)C(=O)O
InChIInChI=1S/C18H19Cl2FN2O4/c1-8(2)11-6-10(4-5-12(11)24)27-15-13(19)16(21)23-17(14(15)20)22-7-9(3)18(25)26/h4-6,8-9,24H,7H2,1-3H3,(H,22,23)(H,25,26)
InChIKeyJAWCKMSVIFQKDW-UHFFFAOYSA-N
XLogP5.28
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.26
LogP ≤ 55.28
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 3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-2-methylpropanoic acid (CID 20732434) is 3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-2-methylpropanoic acid is CC(CNc1nc(F)c(Cl)c(Oc2ccc(O)c(C(C)C)c2)c1Cl)C(=O)O.
What is the InChIKey of 3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-2-methylpropanoic acid?
The InChIKey is JAWCKMSVIFQKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2FN2O4/c1-8(2)11-6-10(4-5-12(11)24)27-15-13(19)16(21)23-17(14(15)20)22-7-9(3)18(25)26/h4-6,8-9,24H,7H2,1-3H3,(H,22,23)(H,25,26).
What are the key properties of 3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-2-methylpropanoic acid?
3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-2-methylpropanoic acid has a molecular weight of 417.26 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 20732434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).