2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl dihydrogen phosphate

C25H26F3N6O6P — CID 77152576

IUPAC2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl dihydrogen phosphate
SMILESCOc1nc(-c2nnc3n2CCCC3(Oc2cc(F)c(F)c(F)c2)C(C)(C)OP(=O)(O)O)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H26F3N6O6P/c1-14-12-33(13-29-14)19-7-6-18(30-22(19)38-4)21-31-32-23-25(8-5-9-34(21)23,24(2,3)40-41(35,36)37)39-15-10-16(26)20(28)17(27)11-15/h6-7,10-13H,5,8-9H2,1-4H3,(H2,35,36,37)
InChIKeyVWFBFHDHGPJGFA-UHFFFAOYSA-N
MW594.49 g/mol
LogP4.22
Rot. Bonds8

About 2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl dihydrogen phosphate

2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl dihydrogen phosphate (PubChem CID 77152576) has the molecular formula C25H26F3N6O6P and a molecular weight of 594.49 g/mol. Its IUPAC name is 2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl dihydrogen phosphate
PubChem CID77152576
Molecular FormulaC25H26F3N6O6P
Molecular Weight594.49 g/mol
Exact Mass594.16
IUPAC Name2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl dihydrogen phosphate
SMILESCOc1nc(-c2nnc3n2CCCC3(Oc2cc(F)c(F)c(F)c2)C(C)(C)OP(=O)(O)O)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H26F3N6O6P/c1-14-12-33(13-29-14)19-7-6-18(30-22(19)38-4)21-31-32-23-25(8-5-9-34(21)23,24(2,3)40-41(35,36)37)39-15-10-16(26)20(28)17(27)11-15/h6-7,10-13H,5,8-9H2,1-4H3,(H2,35,36,37)
InChIKeyVWFBFHDHGPJGFA-UHFFFAOYSA-N
XLogP4.22
TPSA146.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl dihydrogen phosphate?
The IUPAC name of 2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl dihydrogen phosphate (CID 77152576) is 2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl dihydrogen phosphate.
What is the SMILES notation for 2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl dihydrogen phosphate?
The canonical SMILES for 2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl dihydrogen phosphate is COc1nc(-c2nnc3n2CCCC3(Oc2cc(F)c(F)c(F)c2)C(C)(C)OP(=O)(O)O)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl dihydrogen phosphate?
The InChIKey is VWFBFHDHGPJGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N6O6P/c1-14-12-33(13-29-14)19-7-6-18(30-22(19)38-4)21-31-32-23-25(8-5-9-34(21)23,24(2,3)40-41(35,36)37)39-15-10-16(26)20(28)17(27)11-15/h6-7,10-13H,5,8-9H2,1-4H3,(H2,35,36,37).
What are the key properties of 2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl dihydrogen phosphate?
2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl dihydrogen phosphate has a molecular weight of 594.49 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl dihydrogen phosphate is sourced from PubChem (CID 77152576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).