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

C17H17Cl2FN2O4 — CID 20732370

IUPAC2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid
SMILESCc1cc(Oc2c(Cl)c(F)nc(NCC(=O)O)c2Cl)cc(C(C)C)c1O
InChIInChI=1S/C17H17Cl2FN2O4/c1-7(2)10-5-9(4-8(3)14(10)25)26-15-12(18)16(20)22-17(13(15)19)21-6-11(23)24/h4-5,7,25H,6H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyGYILSVWDKQNXFG-UHFFFAOYSA-N
MW403.24 g/mol
LogP4.95
Rot. Bonds6

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

2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid (PubChem CID 20732370) has the molecular formula C17H17Cl2FN2O4 and a molecular weight of 403.24 g/mol. Its IUPAC name is 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid
PubChem CID20732370
Molecular FormulaC17H17Cl2FN2O4
Molecular Weight403.24 g/mol
Exact Mass402.05
IUPAC Name2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid
SMILESCc1cc(Oc2c(Cl)c(F)nc(NCC(=O)O)c2Cl)cc(C(C)C)c1O
InChIInChI=1S/C17H17Cl2FN2O4/c1-7(2)10-5-9(4-8(3)14(10)25)26-15-12(18)16(20)22-17(13(15)19)21-6-11(23)24/h4-5,7,25H,6H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyGYILSVWDKQNXFG-UHFFFAOYSA-N
XLogP4.95
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 54.95
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 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid (CID 20732370) is 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid is Cc1cc(Oc2c(Cl)c(F)nc(NCC(=O)O)c2Cl)cc(C(C)C)c1O.
What is the InChIKey of 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid?
The InChIKey is GYILSVWDKQNXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2FN2O4/c1-7(2)10-5-9(4-8(3)14(10)25)26-15-12(18)16(20)22-17(13(15)19)21-6-11(23)24/h4-5,7,25H,6H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid?
2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid has a molecular weight of 403.24 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 20732370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).