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

C17H14BrClF3N3O4 — CID 69209619

IUPAC1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-chloropropan-2-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(CCl)COc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1
InChIInChI=1S/C15H13BrClN3O2.C2HF3O2/c16-10-5-13-15(18-7-10)20-14(19-13)9-1-3-12(4-2-9)22-8-11(21)6-17;3-2(4,5)1(6)7/h1-5,7,11,21H,6,8H2,(H,18,19,20);(H,6,7)
InChIKeyNWSCQVBTTGEYEM-UHFFFAOYSA-N
MW496.67 g/mol
LogP4.00
Rot. Bonds5

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

1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-chloropropan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 69209619) has the molecular formula C17H14BrClF3N3O4 and a molecular weight of 496.67 g/mol. Its IUPAC name is 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-chloropropan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-chloropropan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID69209619
Molecular FormulaC17H14BrClF3N3O4
Molecular Weight496.67 g/mol
Exact Mass494.98
IUPAC Name1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-chloropropan-2-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(CCl)COc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1
InChIInChI=1S/C15H13BrClN3O2.C2HF3O2/c16-10-5-13-15(18-7-10)20-14(19-13)9-1-3-12(4-2-9)22-8-11(21)6-17;3-2(4,5)1(6)7/h1-5,7,11,21H,6,8H2,(H,18,19,20);(H,6,7)
InChIKeyNWSCQVBTTGEYEM-UHFFFAOYSA-N
XLogP4.00
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.67
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-chloropropan-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-chloropropan-2-ol;2,2,2-trifluoroacetic acid (CID 69209619) is 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-chloropropan-2-ol;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-chloropropan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-chloropropan-2-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC(CCl)COc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1.
What is the InChIKey of 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-chloropropan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is NWSCQVBTTGEYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClN3O2.C2HF3O2/c16-10-5-13-15(18-7-10)20-14(19-13)9-1-3-12(4-2-9)22-8-11(21)6-17;3-2(4,5)1(6)7/h1-5,7,11,21H,6,8H2,(H,18,19,20);(H,6,7).
What are the key properties of 1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-chloropropan-2-ol;2,2,2-trifluoroacetic acid?
1-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-3-chloropropan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 496.67 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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-chloropropan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69209619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).