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

C26H22BrClF6N4O5 — CID 87734878

IUPACN-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-(4-chlorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESClc1ccc(CCNCCOc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20BrClN4O.2C2HF3O2/c23-17-13-20-22(26-14-17)28-21(27-20)16-3-7-19(8-4-16)29-12-11-25-10-9-15-1-5-18(24)6-2-15;2*3-2(4,5)1(6)7/h1-8,13-14,25H,9-12H2,(H,26,27,28);2*(H,6,7)
InChIKeyQDRNUMXURPCVDC-UHFFFAOYSA-N
MW699.83 g/mol
LogP6.52
Rot. Bonds8

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

N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-(4-chlorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87734878) has the molecular formula C26H22BrClF6N4O5 and a molecular weight of 699.83 g/mol. Its IUPAC name is N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-(4-chlorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-(4-chlorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87734878
Molecular FormulaC26H22BrClF6N4O5
Molecular Weight699.83 g/mol
Exact Mass698.04
IUPAC NameN-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-(4-chlorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESClc1ccc(CCNCCOc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20BrClN4O.2C2HF3O2/c23-17-13-20-22(26-14-17)28-21(27-20)16-3-7-19(8-4-16)29-12-11-25-10-9-15-1-5-18(24)6-2-15;2*3-2(4,5)1(6)7/h1-8,13-14,25H,9-12H2,(H,26,27,28);2*(H,6,7)
InChIKeyQDRNUMXURPCVDC-UHFFFAOYSA-N
XLogP6.52
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.83
LogP ≤ 56.52
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 N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-(4-chlorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-(4-chlorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 87734878) is N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-(4-chlorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-(4-chlorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-(4-chlorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid) is Clc1ccc(CCNCCOc2ccc(-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 N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-(4-chlorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QDRNUMXURPCVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN4O.2C2HF3O2/c23-17-13-20-22(26-14-17)28-21(27-20)16-3-7-19(8-4-16)29-12-11-25-10-9-15-1-5-18(24)6-2-15;2*3-2(4,5)1(6)7/h1-8,13-14,25H,9-12H2,(H,26,27,28);2*(H,6,7).
What are the key properties of N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-(4-chlorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-(4-chlorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 699.83 g/mol, XLogP of 6.52, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-2-(4-chlorophenyl)ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87734878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).