[[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 3-methoxy-4-phosphonooxybenzoate

C32H27F4N6O11P — CID 135304915

About [[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 3-methoxy-4-phosphonooxybenzoate

[[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 3-methoxy-4-phosphonooxybenzoate (PubChem CID 135304915) has the molecular formula C32H27F4N6O11P and a molecular weight of 778.56 g/mol. Its IUPAC name is [[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 3-methoxy-4-phosphonooxybenzoate.

Molecular Properties

• Compound Name: [[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 3-methoxy-4-phosphonooxybenzoate
• PubChem CID: 135304915
• Molecular Formula: C32H27F4N6O11P
• Molecular Weight: 778.56 g/mol
• Exact Mass: 778.14
• IUPAC Name: [[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 3-methoxy-4-phosphonooxybenzoate
• SMILES: COc1cc(C(=O)OCOC(=O)N(C(=O)c2cc(-c3ccn4nc(N)nc4c3)cnc2C)C(C)c2cc(OC(F)(F)F)ccc2F)ccc1OP(=O)(O)O
• InChI: InChI=1S/C32H27F4N6O11P/c1-16-22(10-20(14-38-16)18-8-9-41-27(12-18)39-30(37)40-41)28(43)42(17(2)23-13-21(5-6-24(23)33)52-32(34,35)36)31(45)51-15-50-29(44)19-4-7-25(26(11-19)49-3)53-54(46,47)48/h4-14,17H,15H2,1-3H3,(H2,37,40)(H2,46,47,48)
• InChIKey: OMPSCMUTOGOWNM-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 227.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.56
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 3-methoxy-4-phosphonooxybenzoate?

The IUPAC name of [[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 3-methoxy-4-phosphonooxybenzoate (CID 135304915) is [[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 3-methoxy-4-phosphonooxybenzoate.

What is the SMILES notation for [[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 3-methoxy-4-phosphonooxybenzoate?

The canonical SMILES for [[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 3-methoxy-4-phosphonooxybenzoate is COc1cc(C(=O)OCOC(=O)N(C(=O)c2cc(-c3ccn4nc(N)nc4c3)cnc2C)C(C)c2cc(OC(F)(F)F)ccc2F)ccc1OP(=O)(O)O.

What is the InChIKey of [[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 3-methoxy-4-phosphonooxybenzoate?

The InChIKey is OMPSCMUTOGOWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F4N6O11P/c1-16-22(10-20(14-38-16)18-8-9-41-27(12-18)39-30(37)40-41)28(43)42(17(2)23-13-21(5-6-24(23)33)52-32(34,35)36)31(45)51-15-50-29(44)19-4-7-25(26(11-19)49-3)53-54(46,47)48/h4-14,17H,15H2,1-3H3,(H2,37,40)(H2,46,47,48).

What are the key properties of [[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 3-methoxy-4-phosphonooxybenzoate?

[[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 3-methoxy-4-phosphonooxybenzoate has a molecular weight of 778.56 g/mol, XLogP of 5.35, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methylpyridine-3-carbonyl]-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]carbamoyl]oxymethyl 3-methoxy-4-phosphonooxybenzoate is sourced from PubChem (CID 135304915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).