1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[(2-methoxyphenyl)methylamino]propan-2-ol;bis(2,2,2-trifluoroacetic acid)

C27H25BrF6N4O7 — CID 87736334

IUPAC1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[(2-methoxyphenyl)methylamino]propan-2-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccccc1CNCC(O)COc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23BrN4O3.2C2HF3O2/c1-30-21-5-3-2-4-16(21)11-25-13-18(29)14-31-19-8-6-15(7-9-19)22-27-20-10-17(24)12-26-23(20)28-22;2*3-2(4,5)1(6)7/h2-10,12,18,25,29H,11,13-14H2,1H3,(H,26,27,28);2*(H,6,7)
InChIKeyOGXIQEIVDXQZFX-UHFFFAOYSA-N
MW711.41 g/mol
LogP5.19
Rot. Bonds9

About 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[(2-methoxyphenyl)methylamino]propan-2-ol;bis(2,2,2-trifluoroacetic acid)

1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[(2-methoxyphenyl)methylamino]propan-2-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87736334) has the molecular formula C27H25BrF6N4O7 and a molecular weight of 711.41 g/mol. Its IUPAC name is 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[(2-methoxyphenyl)methylamino]propan-2-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[(2-methoxyphenyl)methylamino]propan-2-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID87736334
Molecular FormulaC27H25BrF6N4O7
Molecular Weight711.41 g/mol
Exact Mass710.08
IUPAC Name1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[(2-methoxyphenyl)methylamino]propan-2-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccccc1CNCC(O)COc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23BrN4O3.2C2HF3O2/c1-30-21-5-3-2-4-16(21)11-25-13-18(29)14-31-19-8-6-15(7-9-19)22-27-20-10-17(24)12-26-23(20)28-22;2*3-2(4,5)1(6)7/h2-10,12,18,25,29H,11,13-14H2,1H3,(H,26,27,28);2*(H,6,7)
InChIKeyOGXIQEIVDXQZFX-UHFFFAOYSA-N
XLogP5.19
TPSA166.89 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.41
LogP ≤ 55.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[(2-methoxyphenyl)methylamino]propan-2-ol;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(2-methoxyphenyl)methyl]aniline
CID 10070065
1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[(3-chlorophenyl)methylamino]propan-2-ol
CID 10074205
N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-N-methyl-2-phenylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 87735307
6-bromo-2-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 87735688
6-[4-[3-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 87735926
N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-(1H-imidazol-5-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 87735895
2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]ethanamine
CID 10004038
6-bromo-2-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridine
CID 23025816
2-(4-ethoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 82796070
2-(3-fluoro-4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 82796325
(2S)-1,1,1-trifluoro-3-[(2-methoxyphenyl)methylamino]propan-2-ol
CID 1482360
(2R)-1,1,1-trifluoro-3-[(2-methoxyphenyl)methylamino]propan-2-ol
CID 1482361

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[(2-methoxyphenyl)methylamino]propan-2-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[(2-methoxyphenyl)methylamino]propan-2-ol;bis(2,2,2-trifluoroacetic acid) (CID 87736334) is 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[(2-methoxyphenyl)methylamino]propan-2-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[(2-methoxyphenyl)methylamino]propan-2-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[(2-methoxyphenyl)methylamino]propan-2-ol;bis(2,2,2-trifluoroacetic acid) is COc1ccccc1CNCC(O)COc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[(2-methoxyphenyl)methylamino]propan-2-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OGXIQEIVDXQZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O3.2C2HF3O2/c1-30-21-5-3-2-4-16(21)11-25-13-18(29)14-31-19-8-6-15(7-9-19)22-27-20-10-17(24)12-26-23(20)28-22;2*3-2(4,5)1(6)7/h2-10,12,18,25,29H,11,13-14H2,1H3,(H,26,27,28);2*(H,6,7).
What are the key properties of 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[(2-methoxyphenyl)methylamino]propan-2-ol;bis(2,2,2-trifluoroacetic acid)?
1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[(2-methoxyphenyl)methylamino]propan-2-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 711.41 g/mol, XLogP of 5.19, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-[(2-methoxyphenyl)methylamino]propan-2-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87736334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).