4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(thiophen-3-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid)

C21H15BrF6N4O4S — CID 87736385

IUPAC4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(thiophen-3-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid)
SMILESBrc1cnc2nc(-c3ccc(NCc4ccsc4)cc3)[nH]c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H13BrN4S.2C2HF3O2/c18-13-7-15-17(20-9-13)22-16(21-15)12-1-3-14(4-2-12)19-8-11-5-6-23-10-11;2*3-2(4,5)1(6)7/h1-7,9-10,19H,8H2,(H,20,21,22);2*(H,6,7)
InChIKeyZRZPEBAOVBSLQV-UHFFFAOYSA-N
MW613.33 g/mol
LogP6.33
Rot. Bonds4

About 4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(thiophen-3-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid)

4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(thiophen-3-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87736385) has the molecular formula C21H15BrF6N4O4S and a molecular weight of 613.33 g/mol. Its IUPAC name is 4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(thiophen-3-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(thiophen-3-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid)
PubChem CID87736385
Molecular FormulaC21H15BrF6N4O4S
Molecular Weight613.33 g/mol
Exact Mass611.99
IUPAC Name4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(thiophen-3-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid)
SMILESBrc1cnc2nc(-c3ccc(NCc4ccsc4)cc3)[nH]c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H13BrN4S.2C2HF3O2/c18-13-7-15-17(20-9-13)22-16(21-15)12-1-3-14(4-2-12)19-8-11-5-6-23-10-11;2*3-2(4,5)1(6)7/h1-7,9-10,19H,8H2,(H,20,21,22);2*(H,6,7)
InChIKeyZRZPEBAOVBSLQV-UHFFFAOYSA-N
XLogP6.33
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.33
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(thiophen-3-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(thiophen-3-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(thiophen-3-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid) (CID 87736385) is 4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(thiophen-3-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(thiophen-3-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(thiophen-3-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid) is Brc1cnc2nc(-c3ccc(NCc4ccsc4)cc3)[nH]c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(thiophen-3-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZRZPEBAOVBSLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4S.2C2HF3O2/c18-13-7-15-17(20-9-13)22-16(21-15)12-1-3-14(4-2-12)19-8-11-5-6-23-10-11;2*3-2(4,5)1(6)7/h1-7,9-10,19H,8H2,(H,20,21,22);2*(H,6,7).
What are the key properties of 4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(thiophen-3-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid)?
4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(thiophen-3-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 613.33 g/mol, XLogP of 6.33, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(thiophen-3-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87736385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).