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

C22H27Cl2FN2O6 — CID 158514708

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

(2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-5-ethoxy-5-oxopentanoic acid;methane (PubChem CID 158514708) has the molecular formula C22H27Cl2FN2O6 and a molecular weight of 505.37 g/mol. Its IUPAC name is (2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-5-ethoxy-5-oxopentanoic acid;methane.

Molecular Properties

• Compound Name: (2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-5-ethoxy-5-oxopentanoic acid;methane
• PubChem CID: 158514708
• Molecular Formula: C22H27Cl2FN2O6
• Molecular Weight: 505.37 g/mol
• Exact Mass: 504.12
• IUPAC Name: (2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-5-ethoxy-5-oxopentanoic acid;methane
• SMILES: C.CCOC(=O)CC[C@@H](Nc1nc(F)c(Cl)c(Oc2ccc(O)c(C(C)C)c2)c1Cl)C(=O)O
• InChI: InChI=1S/C21H23Cl2FN2O6.CH4/c1-4-31-15(28)8-6-13(21(29)30)25-20-17(23)18(16(22)19(24)26-20)32-11-5-7-14(27)12(9-11)10(2)3;/h5,7,9-10,13,27H,4,6,8H2,1-3H3,(H,25,26)(H,29,30);1H4/t13-;/m1./s1
• InChIKey: HLMHAPSKXNINSR-BTQNPOSSSA-N
• XLogP: 5.99
• TPSA: 117.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.37
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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]-5-ethoxy-5-oxopentanoic acid;methane?

The IUPAC name of (2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-5-ethoxy-5-oxopentanoic acid;methane (CID 158514708) is (2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-5-ethoxy-5-oxopentanoic 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]-5-ethoxy-5-oxopentanoic acid;methane?

The canonical SMILES for (2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-5-ethoxy-5-oxopentanoic acid;methane is C.CCOC(=O)CC[C@@H](Nc1nc(F)c(Cl)c(Oc2ccc(O)c(C(C)C)c2)c1Cl)C(=O)O.

What is the InChIKey of (2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-5-ethoxy-5-oxopentanoic acid;methane?

The InChIKey is HLMHAPSKXNINSR-BTQNPOSSSA-N. The full InChI is InChI=1S/C21H23Cl2FN2O6.CH4/c1-4-31-15(28)8-6-13(21(29)30)25-20-17(23)18(16(22)19(24)26-20)32-11-5-7-14(27)12(9-11)10(2)3;/h5,7,9-10,13,27H,4,6,8H2,1-3H3,(H,25,26)(H,29,30);1H4/t13-;/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]-5-ethoxy-5-oxopentanoic acid;methane?

(2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-5-ethoxy-5-oxopentanoic acid;methane has a molecular weight of 505.37 g/mol, XLogP of 5.99, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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]-5-ethoxy-5-oxopentanoic acid;methane is sourced from PubChem (CID 158514708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).