2-[5-phenylmethoxy-2-(pyridin-3-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)

C29H22F6N4O6 — CID 87145898

IUPAC2-[5-phenylmethoxy-2-(pyridin-3-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(COc2ccc(OCc3cccnc3)c(-c3nc4ncccc4[nH]3)c2)cc1
InChIInChI=1S/C25H20N4O2.2C2HF3O2/c1-2-6-18(7-3-1)16-30-20-10-11-23(31-17-19-8-4-12-26-15-19)21(14-20)24-28-22-9-5-13-27-25(22)29-24;2*3-2(4,5)1(6)7/h1-15H,16-17H2,(H,27,28,29);2*(H,6,7)
InChIKeyBANKHTAPXGEZEO-UHFFFAOYSA-N
MW636.51 g/mol
LogP6.44
Rot. Bonds7

About 2-[5-phenylmethoxy-2-(pyridin-3-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)

2-[5-phenylmethoxy-2-(pyridin-3-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87145898) has the molecular formula C29H22F6N4O6 and a molecular weight of 636.51 g/mol. Its IUPAC name is 2-[5-phenylmethoxy-2-(pyridin-3-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[5-phenylmethoxy-2-(pyridin-3-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87145898
Molecular FormulaC29H22F6N4O6
Molecular Weight636.51 g/mol
Exact Mass636.14
IUPAC Name2-[5-phenylmethoxy-2-(pyridin-3-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(COc2ccc(OCc3cccnc3)c(-c3nc4ncccc4[nH]3)c2)cc1
InChIInChI=1S/C25H20N4O2.2C2HF3O2/c1-2-6-18(7-3-1)16-30-20-10-11-23(31-17-19-8-4-12-26-15-19)21(14-20)24-28-22-9-5-13-27-25(22)29-24;2*3-2(4,5)1(6)7/h1-15H,16-17H2,(H,27,28,29);2*(H,6,7)
InChIKeyBANKHTAPXGEZEO-UHFFFAOYSA-N
XLogP6.44
TPSA147.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.51
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2,4-bis(phenylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 66776090
2-[3-(naphthalen-1-ylmethoxy)-5-phenylmethoxyphenyl]-1H-imidazo[4,5-b]pyridine;2,2,2-trifluoroacetic acid
CID 66775296
2-[3-(2-phenylethoxy)-5-phenylmethoxyphenyl]-1H-imidazo[4,5-b]pyridine
CID 59243231
3-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(5-phenylmethoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine
CID 137056908
4-(pyridin-3-ylmethoxy)benzoate
CID 40981209
2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]acetic acid
CID 19821938
methyl 2-phenyl-4-(pyridin-3-ylmethoxy)benzoate
CID 10805572
3-(phenoxymethyl)pyridine;hydrochloride
CID 157085776
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl] acetate
CID 10083598
[3-(pyridin-3-ylmethoxy)phenyl] benzoate
CID 11460927
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(pyridin-3-ylmethoxy)benzamide
CID 55771402

Frequently Asked Questions

What is the IUPAC name of 2-[5-phenylmethoxy-2-(pyridin-3-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[5-phenylmethoxy-2-(pyridin-3-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 87145898) is 2-[5-phenylmethoxy-2-(pyridin-3-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[5-phenylmethoxy-2-(pyridin-3-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[5-phenylmethoxy-2-(pyridin-3-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(COc2ccc(OCc3cccnc3)c(-c3nc4ncccc4[nH]3)c2)cc1.
What is the InChIKey of 2-[5-phenylmethoxy-2-(pyridin-3-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BANKHTAPXGEZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2.2C2HF3O2/c1-2-6-18(7-3-1)16-30-20-10-11-23(31-17-19-8-4-12-26-15-19)21(14-20)24-28-22-9-5-13-27-25(22)29-24;2*3-2(4,5)1(6)7/h1-15H,16-17H2,(H,27,28,29);2*(H,6,7).
What are the key properties of 2-[5-phenylmethoxy-2-(pyridin-3-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
2-[5-phenylmethoxy-2-(pyridin-3-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 636.51 g/mol, XLogP of 6.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-phenylmethoxy-2-(pyridin-3-ylmethoxy)phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87145898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).