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

C19H23Cl2FN2O5 — CID 159824897

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

(2S)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-methoxypropanoic acid;methane (PubChem CID 159824897) has the molecular formula C19H23Cl2FN2O5 and a molecular weight of 449.31 g/mol. Its IUPAC name is (2S)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-methoxypropanoic acid;methane.

Molecular Properties

• Compound Name: (2S)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-methoxypropanoic acid;methane
• PubChem CID: 159824897
• Molecular Formula: C19H23Cl2FN2O5
• Molecular Weight: 449.31 g/mol
• Exact Mass: 448.10
• IUPAC Name: (2S)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-methoxypropanoic acid;methane
• SMILES: C.COC[C@H](Nc1nc(F)c(Cl)c(Oc2ccc(O)c(C(C)C)c2)c1Cl)C(=O)O
• InChI: InChI=1S/C18H19Cl2FN2O5.CH4/c1-8(2)10-6-9(4-5-12(10)24)28-15-13(19)16(21)23-17(14(15)20)22-11(7-27-3)18(25)26;/h4-6,8,11,24H,7H2,1-3H3,(H,22,23)(H,25,26);1H4/t11-;/m0./s1
• InChIKey: NMSCJBHLVDRIMP-MERQFXBCSA-N
• XLogP: 5.30
• TPSA: 100.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.31
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-methoxypropanoic acid;methane?

The IUPAC name of (2S)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-methoxypropanoic acid;methane (CID 159824897) is (2S)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-methoxypropanoic acid;methane.

What is the SMILES notation for (2S)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-methoxypropanoic acid;methane?

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

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

The InChIKey is NMSCJBHLVDRIMP-MERQFXBCSA-N. The full InChI is InChI=1S/C18H19Cl2FN2O5.CH4/c1-8(2)10-6-9(4-5-12(10)24)28-15-13(19)16(21)23-17(14(15)20)22-11(7-27-3)18(25)26;/h4-6,8,11,24H,7H2,1-3H3,(H,22,23)(H,25,26);1H4/t11-;/m0./s1.

What are the key properties of (2S)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-methoxypropanoic acid;methane?

(2S)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-methoxypropanoic acid;methane has a molecular weight of 449.31 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-3-methoxypropanoic acid;methane is sourced from PubChem (CID 159824897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).