4-(2,5-dibromo-1H-imidazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)

C13H8Br2F6N6O4 — CID 53238568

IUPAC4-(2,5-dibromo-1H-imidazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESNc1nc2c(-c3nc(Br)[nH]c3Br)nccc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H6Br2N6.2C2HF3O2/c10-7-6(15-8(11)17-7)5-4-3(1-2-13-5)14-9(12)16-4;2*3-2(4,5)1(6)7/h1-2H,(H,15,17)(H3,12,14,16);2*(H,6,7)
InChIKeyAGMBYWJZHMBESD-UHFFFAOYSA-N
MW586.04 g/mol
LogP3.72
Rot. Bonds1

About 4-(2,5-dibromo-1H-imidazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)

4-(2,5-dibromo-1H-imidazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 53238568) has the molecular formula C13H8Br2F6N6O4 and a molecular weight of 586.04 g/mol. Its IUPAC name is 4-(2,5-dibromo-1H-imidazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(2,5-dibromo-1H-imidazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID53238568
Molecular FormulaC13H8Br2F6N6O4
Molecular Weight586.04 g/mol
Exact Mass583.89
IUPAC Name4-(2,5-dibromo-1H-imidazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESNc1nc2c(-c3nc(Br)[nH]c3Br)nccc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H6Br2N6.2C2HF3O2/c10-7-6(15-8(11)17-7)5-4-3(1-2-13-5)14-9(12)16-4;2*3-2(4,5)1(6)7/h1-2H,(H,15,17)(H3,12,14,16);2*(H,6,7)
InChIKeyAGMBYWJZHMBESD-UHFFFAOYSA-N
XLogP3.72
TPSA170.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.04
LogP ≤ 53.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dibromo-1H-imidazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(2,5-dibromo-1H-imidazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 53238568) is 4-(2,5-dibromo-1H-imidazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(2,5-dibromo-1H-imidazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(2,5-dibromo-1H-imidazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is Nc1nc2c(-c3nc(Br)[nH]c3Br)nccc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2,5-dibromo-1H-imidazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AGMBYWJZHMBESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2N6.2C2HF3O2/c10-7-6(15-8(11)17-7)5-4-3(1-2-13-5)14-9(12)16-4;2*3-2(4,5)1(6)7/h1-2H,(H,15,17)(H3,12,14,16);2*(H,6,7).
What are the key properties of 4-(2,5-dibromo-1H-imidazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
4-(2,5-dibromo-1H-imidazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.04 g/mol, XLogP of 3.72, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dibromo-1H-imidazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 53238568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).