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

C25H28BrF6N5O5 — CID 87735646

IUPACN-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-1-ethylpiperidin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCCC(NCCOc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26BrN5O.2C2HF3O2/c1-2-27-10-3-4-17(14-27)23-9-11-28-18-7-5-15(6-8-18)20-25-19-12-16(22)13-24-21(19)26-20;2*3-2(4,5)1(6)7/h5-8,12-13,17,23H,2-4,9-11,14H2,1H3,(H,24,25,26);2*(H,6,7)
InChIKeyJEURZXSWEWNKOO-UHFFFAOYSA-N
MW672.42 g/mol
LogP5.11
Rot. Bonds7

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

N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-1-ethylpiperidin-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87735646) has the molecular formula C25H28BrF6N5O5 and a molecular weight of 672.42 g/mol. Its IUPAC name is N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-1-ethylpiperidin-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-1-ethylpiperidin-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87735646
Molecular FormulaC25H28BrF6N5O5
Molecular Weight672.42 g/mol
Exact Mass671.12
IUPAC NameN-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-1-ethylpiperidin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCCC(NCCOc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26BrN5O.2C2HF3O2/c1-2-27-10-3-4-17(14-27)23-9-11-28-18-7-5-15(6-8-18)20-25-19-12-16(22)13-24-21(19)26-20;2*3-2(4,5)1(6)7/h5-8,12-13,17,23H,2-4,9-11,14H2,1H3,(H,24,25,26);2*(H,6,7)
InChIKeyJEURZXSWEWNKOO-UHFFFAOYSA-N
XLogP5.11
TPSA140.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.42
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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]-1-ethylpiperidin-3-amine;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]-1-ethylpiperidin-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 87735646) is N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-1-ethylpiperidin-3-amine;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]-1-ethylpiperidin-3-amine;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]-1-ethylpiperidin-3-amine;bis(2,2,2-trifluoroacetic acid) is CCN1CCCC(NCCOc2ccc(-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 N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-1-ethylpiperidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JEURZXSWEWNKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O.2C2HF3O2/c1-2-27-10-3-4-17(14-27)23-9-11-28-18-7-5-15(6-8-18)20-25-19-12-16(22)13-24-21(19)26-20;2*3-2(4,5)1(6)7/h5-8,12-13,17,23H,2-4,9-11,14H2,1H3,(H,24,25,26);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]-1-ethylpiperidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
N-[2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]ethyl]-1-ethylpiperidin-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 672.42 g/mol, XLogP of 5.11, 7 rotatable bonds, 4 hydrogen bond donors, and 7 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]-1-ethylpiperidin-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87735646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).