6-bromo-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)

C23H24BrF6N5O5 — CID 87736156

IUPAC6-bromo-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(CCOc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22BrN5O.2C2HF3O2/c1-24-6-8-25(9-7-24)10-11-26-16-4-2-14(3-5-16)18-22-17-12-15(20)13-21-19(17)23-18;2*3-2(4,5)1(6)7/h2-5,12-13H,6-11H2,1H3,(H,21,22,23);2*(H,6,7)
InChIKeyPFXGZAWIRHVUHX-UHFFFAOYSA-N
MW644.37 g/mol
LogP4.28
Rot. Bonds5

About 6-bromo-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)

6-bromo-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87736156) has the molecular formula C23H24BrF6N5O5 and a molecular weight of 644.37 g/mol. Its IUPAC name is 6-bromo-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-bromo-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87736156
Molecular FormulaC23H24BrF6N5O5
Molecular Weight644.37 g/mol
Exact Mass643.09
IUPAC Name6-bromo-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(CCOc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22BrN5O.2C2HF3O2/c1-24-6-8-25(9-7-24)10-11-26-16-4-2-14(3-5-16)18-22-17-12-15(20)13-21-19(17)23-18;2*3-2(4,5)1(6)7/h2-5,12-13H,6-11H2,1H3,(H,21,22,23);2*(H,6,7)
InChIKeyPFXGZAWIRHVUHX-UHFFFAOYSA-N
XLogP4.28
TPSA131.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.37
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
1-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]piperidin-3-ol
CID 69215022
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
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
6-bromo-2-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridine;2,2,2-trifluoroacetic acid
CID 69377270
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
4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(thiophen-3-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid)
CID 87736385
2-(4-ethoxyphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 82796070
2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]ethanamine
CID 10004038
4-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-nitrophenoxy]ethyl]morpholine;6-chloro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine
CID 158925150
6-bromo-2-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridine
CID 23025816

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-bromo-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 87736156) is 6-bromo-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-bromo-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-bromo-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) is CN1CCN(CCOc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-bromo-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PFXGZAWIRHVUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O.2C2HF3O2/c1-24-6-8-25(9-7-24)10-11-26-16-4-2-14(3-5-16)18-22-17-12-15(20)13-21-19(17)23-18;2*3-2(4,5)1(6)7/h2-5,12-13H,6-11H2,1H3,(H,21,22,23);2*(H,6,7).
What are the key properties of 6-bromo-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
6-bromo-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 644.37 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazo[4,5-b]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87736156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).