methyl 4-fluoro-2-[[hydroxy(oxan-3-yl)methyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C26H29F4N5O5 — CID 147931249

About methyl 4-fluoro-2-[[hydroxy(oxan-3-yl)methyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

methyl 4-fluoro-2-[[hydroxy(oxan-3-yl)methyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 147931249) has the molecular formula C26H29F4N5O5 and a molecular weight of 567.54 g/mol. Its IUPAC name is methyl 4-fluoro-2-[[hydroxy(oxan-3-yl)methyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

• Compound Name: methyl 4-fluoro-2-[[hydroxy(oxan-3-yl)methyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
• PubChem CID: 147931249
• Molecular Formula: C26H29F4N5O5
• Molecular Weight: 567.54 g/mol
• Exact Mass: 567.21
• IUPAC Name: methyl 4-fluoro-2-[[hydroxy(oxan-3-yl)methyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
• SMILES: COC(=O)c1cc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)c(F)cc1N(C(C)C)C(O)C1CCCOC1
• InChI: InChI=1S/C26H29F4N5O5/c1-15(2)35(24(36)17-5-4-8-39-14-17)21-11-20(27)22(10-18(21)25(37)38-3)40-23-19(26(28,29)30)9-16(12-31-23)13-34-32-6-7-33-34/h6-7,9-12,15,17,24,36H,4-5,8,13-14H2,1-3H3
• InChIKey: IJXIXGXUIOEKMH-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 111.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.54
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[[hydroxy(oxan-3-yl)methyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?

The IUPAC name of methyl 4-fluoro-2-[[hydroxy(oxan-3-yl)methyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 147931249) is methyl 4-fluoro-2-[[hydroxy(oxan-3-yl)methyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

What is the SMILES notation for methyl 4-fluoro-2-[[hydroxy(oxan-3-yl)methyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?

The canonical SMILES for methyl 4-fluoro-2-[[hydroxy(oxan-3-yl)methyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is COC(=O)c1cc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)c(F)cc1N(C(C)C)C(O)C1CCCOC1.

What is the InChIKey of methyl 4-fluoro-2-[[hydroxy(oxan-3-yl)methyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?

The InChIKey is IJXIXGXUIOEKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N5O5/c1-15(2)35(24(36)17-5-4-8-39-14-17)21-11-20(27)22(10-18(21)25(37)38-3)40-23-19(26(28,29)30)9-16(12-31-23)13-34-32-6-7-33-34/h6-7,9-12,15,17,24,36H,4-5,8,13-14H2,1-3H3.

What are the key properties of methyl 4-fluoro-2-[[hydroxy(oxan-3-yl)methyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?

methyl 4-fluoro-2-[[hydroxy(oxan-3-yl)methyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 567.54 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-fluoro-2-[[hydroxy(oxan-3-yl)methyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 147931249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).