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

C18H21Cl2FN2O5 — CID 159702261

IUPAC(2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid;methane
SMILESC.CC(C)c1cc(Oc2c(Cl)c(F)nc(N[C@H](CO)C(=O)O)c2Cl)ccc1O
InChIInChI=1S/C17H17Cl2FN2O5.CH4/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);1H4/t10-;/m1./s1
InChIKeyMXTUMUAPTAUQFY-HNCPQSOCSA-N
MW435.28 g/mol
LogP4.64
Rot. Bonds7

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

(2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid;methane (PubChem CID 159702261) has the molecular formula C18H21Cl2FN2O5 and a molecular weight of 435.28 g/mol. Its IUPAC name is (2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid;methane.

Molecular Properties

Compound Name(2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid;methane
PubChem CID159702261
Molecular FormulaC18H21Cl2FN2O5
Molecular Weight435.28 g/mol
Exact Mass434.08
IUPAC Name(2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid;methane
SMILESC.CC(C)c1cc(Oc2c(Cl)c(F)nc(N[C@H](CO)C(=O)O)c2Cl)ccc1O
InChIInChI=1S/C17H17Cl2FN2O5.CH4/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);1H4/t10-;/m1./s1
InChIKeyMXTUMUAPTAUQFY-HNCPQSOCSA-N
XLogP4.64
TPSA111.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid;methane?
The IUPAC name of (2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid;methane (CID 159702261) is (2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid;methane.
What is the SMILES notation for (2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid;methane?
The canonical SMILES for (2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid;methane is C.CC(C)c1cc(Oc2c(Cl)c(F)nc(N[C@H](CO)C(=O)O)c2Cl)ccc1O.
What is the InChIKey of (2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid;methane?
The InChIKey is MXTUMUAPTAUQFY-HNCPQSOCSA-N. The full InChI is InChI=1S/C17H17Cl2FN2O5.CH4/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);1H4/t10-;/m1./s1.
What are the key properties of (2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid;methane?
(2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid;methane has a molecular weight of 435.28 g/mol, XLogP of 4.64, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-hydroxypropanoic acid;methane is sourced from PubChem (CID 159702261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).