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

IUPACmethyl 4-fluoro-2-[[hydroxy(oxan-3-yl)methyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1cc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)c(F)cc1N(C(C)C)C(O)C1CCCOC1
InChIInChI=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
InChIKeyIJXIXGXUIOEKMH-UHFFFAOYSA-N
MW567.54 g/mol
LogP4.42
Rot. Bonds9

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 Namemethyl 4-fluoro-2-[[hydroxy(oxan-3-yl)methyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
PubChem CID147931249
Molecular FormulaC26H29F4N5O5
Molecular Weight567.54 g/mol
Exact Mass567.21
IUPAC Namemethyl 4-fluoro-2-[[hydroxy(oxan-3-yl)methyl]-propan-2-ylamino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1cc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)c(F)cc1N(C(C)C)C(O)C1CCCOC1
InChIInChI=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
InChIKeyIJXIXGXUIOEKMH-UHFFFAOYSA-N
XLogP4.42
TPSA111.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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).