3-[3-methoxy-2-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate

C20H18F7N5O4 — CID 155487879

IUPAC3-[3-methoxy-2-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate
SMILESCOc1cccc(OCCC[NH3+])c1-c1cc(Nc2c(F)c(F)nc(F)c2F)n[nH]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H17F4N5O2.C2HF3O2/c1-28-10-4-2-5-11(29-7-3-6-23)13(10)9-8-12(27-26-9)24-16-14(19)17(21)25-18(22)15(16)20;3-2(4,5)1(6)7/h2,4-5,8H,3,6-7,23H2,1H3,(H2,24,25,26,27);(H,6,7)
InChIKeyAVURFVQGUYELKR-UHFFFAOYSA-N
MW525.38 g/mol
LogP2.09
Rot. Bonds8

About 3-[3-methoxy-2-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate

3-[3-methoxy-2-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate (PubChem CID 155487879) has the molecular formula C20H18F7N5O4 and a molecular weight of 525.38 g/mol. Its IUPAC name is 3-[3-methoxy-2-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[3-methoxy-2-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate
PubChem CID155487879
Molecular FormulaC20H18F7N5O4
Molecular Weight525.38 g/mol
Exact Mass525.12
IUPAC Name3-[3-methoxy-2-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate
SMILESCOc1cccc(OCCC[NH3+])c1-c1cc(Nc2c(F)c(F)nc(F)c2F)n[nH]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H17F4N5O2.C2HF3O2/c1-28-10-4-2-5-11(29-7-3-6-23)13(10)9-8-12(27-26-9)24-16-14(19)17(21)25-18(22)15(16)20;3-2(4,5)1(6)7/h2,4-5,8H,3,6-7,23H2,1H3,(H2,24,25,26,27);(H,6,7)
InChIKeyAVURFVQGUYELKR-UHFFFAOYSA-N
XLogP2.09
TPSA139.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.38
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-2-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 3-[3-methoxy-2-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate (CID 155487879) is 3-[3-methoxy-2-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[3-methoxy-2-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[3-methoxy-2-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate is COc1cccc(OCCC[NH3+])c1-c1cc(Nc2c(F)c(F)nc(F)c2F)n[nH]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[3-methoxy-2-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate?
The InChIKey is AVURFVQGUYELKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N5O2.C2HF3O2/c1-28-10-4-2-5-11(29-7-3-6-23)13(10)9-8-12(27-26-9)24-16-14(19)17(21)25-18(22)15(16)20;3-2(4,5)1(6)7/h2,4-5,8H,3,6-7,23H2,1H3,(H2,24,25,26,27);(H,6,7).
What are the key properties of 3-[3-methoxy-2-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate?
3-[3-methoxy-2-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate has a molecular weight of 525.38 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-2-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenoxy]propylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 155487879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).