2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(3-chlorophenyl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)

C25H20BrClF6N4O5 — CID 87735192

IUPAC2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(3-chlorophenyl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESClc1cccc(CNCCOc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18BrClN4O.2C2HF3O2/c22-16-11-19-21(25-13-16)27-20(26-19)15-4-6-18(7-5-15)28-9-8-24-12-14-2-1-3-17(23)10-14;2*3-2(4,5)1(6)7/h1-7,10-11,13,24H,8-9,12H2,(H,25,26,27);2*(H,6,7)
InChIKeyQSYHNPPOXRETAG-UHFFFAOYSA-N
MW685.80 g/mol
LogP6.48
Rot. Bonds7

About 2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(3-chlorophenyl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)

2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(3-chlorophenyl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87735192) has the molecular formula C25H20BrClF6N4O5 and a molecular weight of 685.80 g/mol. Its IUPAC name is 2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(3-chlorophenyl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(3-chlorophenyl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87735192
Molecular FormulaC25H20BrClF6N4O5
Molecular Weight685.80 g/mol
Exact Mass684.02
IUPAC Name2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(3-chlorophenyl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESClc1cccc(CNCCOc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18BrClN4O.2C2HF3O2/c22-16-11-19-21(25-13-16)27-20(26-19)15-4-6-18(7-5-15)28-9-8-24-12-14-2-1-3-17(23)10-14;2*3-2(4,5)1(6)7/h1-7,10-11,13,24H,8-9,12H2,(H,25,26,27);2*(H,6,7)
InChIKeyQSYHNPPOXRETAG-UHFFFAOYSA-N
XLogP6.48
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.80
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(3-chlorophenyl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(3-chlorophenyl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 87735192) is 2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(3-chlorophenyl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(3-chlorophenyl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(3-chlorophenyl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is Clc1cccc(CNCCOc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(3-chlorophenyl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QSYHNPPOXRETAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN4O.2C2HF3O2/c22-16-11-19-21(25-13-16)27-20(26-19)15-4-6-18(7-5-15)28-9-8-24-12-14-2-1-3-17(23)10-14;2*3-2(4,5)1(6)7/h1-7,10-11,13,24H,8-9,12H2,(H,25,26,27);2*(H,6,7).
What are the key properties of 2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(3-chlorophenyl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(3-chlorophenyl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 685.80 g/mol, XLogP of 6.48, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-[(3-chlorophenyl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87735192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).