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

C20H14BrF6N5O4S — CID 87735409

IUPAC4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(1,3-thiazol-2-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid)
SMILESBrc1cnc2nc(-c3ccc(NCc4nccs4)cc3)[nH]c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H12BrN5S.2C2HF3O2/c17-11-7-13-16(20-8-11)22-15(21-13)10-1-3-12(4-2-10)19-9-14-18-5-6-23-14;2*3-2(4,5)1(6)7/h1-8,19H,9H2,(H,20,21,22);2*(H,6,7)
InChIKeySMKLOVTVHZUKOY-UHFFFAOYSA-N
MW614.32 g/mol
LogP5.72
Rot. Bonds4

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

4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(1,3-thiazol-2-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87735409) has the molecular formula C20H14BrF6N5O4S and a molecular weight of 614.32 g/mol. Its IUPAC name is 4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(1,3-thiazol-2-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(1,3-thiazol-2-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid)
PubChem CID87735409
Molecular FormulaC20H14BrF6N5O4S
Molecular Weight614.32 g/mol
Exact Mass612.99
IUPAC Name4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(1,3-thiazol-2-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid)
SMILESBrc1cnc2nc(-c3ccc(NCc4nccs4)cc3)[nH]c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H12BrN5S.2C2HF3O2/c17-11-7-13-16(20-8-11)22-15(21-13)10-1-3-12(4-2-10)19-9-14-18-5-6-23-14;2*3-2(4,5)1(6)7/h1-8,19H,9H2,(H,20,21,22);2*(H,6,7)
InChIKeySMKLOVTVHZUKOY-UHFFFAOYSA-N
XLogP5.72
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.32
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(1,3-thiazol-2-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(1,3-thiazol-2-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid) (CID 87735409) is 4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(1,3-thiazol-2-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-(1,3-thiazol-2-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(1,3-thiazol-2-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid) is Brc1cnc2nc(-c3ccc(NCc4nccs4)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-(1,3-thiazol-2-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SMKLOVTVHZUKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5S.2C2HF3O2/c17-11-7-13-16(20-8-11)22-15(21-13)10-1-3-12(4-2-10)19-9-14-18-5-6-23-14;2*3-2(4,5)1(6)7/h1-8,19H,9H2,(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-(1,3-thiazol-2-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid)?
4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(1,3-thiazol-2-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 614.32 g/mol, XLogP of 5.72, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-N-(1,3-thiazol-2-ylmethyl)aniline;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87735409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).