3-[(4-fluorophenyl)methyl]-N-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]imidazo[4,5-c]pyridine-6-carboxamide

C21H12F6N4O2 — CID 87458321

IUPAC3-[(4-fluorophenyl)methyl]-N-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]imidazo[4,5-c]pyridine-6-carboxamide
SMILESO=C(NOC(F)c1cc(F)c(F)c(F)c1F)c1cc2ncn(Cc3ccc(F)cc3)c2cn1
InChIInChI=1S/C21H12F6N4O2/c22-11-3-1-10(2-4-11)8-31-9-29-14-6-15(28-7-16(14)31)21(32)30-33-20(27)12-5-13(23)18(25)19(26)17(12)24/h1-7,9,20H,8H2,(H,30,32)
InChIKeyZSJBEQJJUOOARS-UHFFFAOYSA-N
MW466.34 g/mol
LogP4.50
Rot. Bonds6

About 3-[(4-fluorophenyl)methyl]-N-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]imidazo[4,5-c]pyridine-6-carboxamide

3-[(4-fluorophenyl)methyl]-N-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]imidazo[4,5-c]pyridine-6-carboxamide (PubChem CID 87458321) has the molecular formula C21H12F6N4O2 and a molecular weight of 466.34 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-N-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]imidazo[4,5-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-N-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]imidazo[4,5-c]pyridine-6-carboxamide
PubChem CID87458321
Molecular FormulaC21H12F6N4O2
Molecular Weight466.34 g/mol
Exact Mass466.09
IUPAC Name3-[(4-fluorophenyl)methyl]-N-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]imidazo[4,5-c]pyridine-6-carboxamide
SMILESO=C(NOC(F)c1cc(F)c(F)c(F)c1F)c1cc2ncn(Cc3ccc(F)cc3)c2cn1
InChIInChI=1S/C21H12F6N4O2/c22-11-3-1-10(2-4-11)8-31-9-29-14-6-15(28-7-16(14)31)21(32)30-33-20(27)12-5-13(23)18(25)19(26)17(12)24/h1-7,9,20H,8H2,(H,30,32)
InChIKeyZSJBEQJJUOOARS-UHFFFAOYSA-N
XLogP4.50
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-N-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]imidazo[4,5-c]pyridine-6-carboxamide?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-N-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]imidazo[4,5-c]pyridine-6-carboxamide (CID 87458321) is 3-[(4-fluorophenyl)methyl]-N-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]imidazo[4,5-c]pyridine-6-carboxamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-N-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]imidazo[4,5-c]pyridine-6-carboxamide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-N-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]imidazo[4,5-c]pyridine-6-carboxamide is O=C(NOC(F)c1cc(F)c(F)c(F)c1F)c1cc2ncn(Cc3ccc(F)cc3)c2cn1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-N-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]imidazo[4,5-c]pyridine-6-carboxamide?
The InChIKey is ZSJBEQJJUOOARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6N4O2/c22-11-3-1-10(2-4-11)8-31-9-29-14-6-15(28-7-16(14)31)21(32)30-33-20(27)12-5-13(23)18(25)19(26)17(12)24/h1-7,9,20H,8H2,(H,30,32).
What are the key properties of 3-[(4-fluorophenyl)methyl]-N-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]imidazo[4,5-c]pyridine-6-carboxamide?
3-[(4-fluorophenyl)methyl]-N-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]imidazo[4,5-c]pyridine-6-carboxamide has a molecular weight of 466.34 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-N-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]imidazo[4,5-c]pyridine-6-carboxamide is sourced from PubChem (CID 87458321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).