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

C17H17Cl2FN2O5 — CID 20732379

IUPAC2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)c1cc(Oc2c(Cl)c(F)nc(NC(CO)C(=O)O)c2Cl)ccc1O
InChIInChI=1S/C17H17Cl2FN2O5/c1-7(2)9-5-8(3-4-11(9)24)27-14-12(18)15(20)22-16(13(14)19)21-10(6-23)17(25)26/h3-5,7,10,23-24H,6H2,1-2H3,(H,21,22)(H,25,26)
InChIKeyURCXMAHFCOCSOD-UHFFFAOYSA-N
MW419.24 g/mol
LogP4.01
Rot. Bonds7

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

2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid (PubChem CID 20732379) has the molecular formula C17H17Cl2FN2O5 and a molecular weight of 419.24 g/mol. Its IUPAC name is 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid
PubChem CID20732379
Molecular FormulaC17H17Cl2FN2O5
Molecular Weight419.24 g/mol
Exact Mass418.05
IUPAC Name2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)c1cc(Oc2c(Cl)c(F)nc(NC(CO)C(=O)O)c2Cl)ccc1O
InChIInChI=1S/C17H17Cl2FN2O5/c1-7(2)9-5-8(3-4-11(9)24)27-14-12(18)15(20)22-16(13(14)19)21-10(6-23)17(25)26/h3-5,7,10,23-24H,6H2,1-2H3,(H,21,22)(H,25,26)
InChIKeyURCXMAHFCOCSOD-UHFFFAOYSA-N
XLogP4.01
TPSA111.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid (CID 20732379) is 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid is CC(C)c1cc(Oc2c(Cl)c(F)nc(NC(CO)C(=O)O)c2Cl)ccc1O.
What is the InChIKey of 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid?
The InChIKey is URCXMAHFCOCSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2FN2O5/c1-7(2)9-5-8(3-4-11(9)24)27-14-12(18)15(20)22-16(13(14)19)21-10(6-23)17(25)26/h3-5,7,10,23-24H,6H2,1-2H3,(H,21,22)(H,25,26).
What are the key properties of 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid?
2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid has a molecular weight of 419.24 g/mol, XLogP of 4.01, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 20732379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).