2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid)

C32H23F7N12O4 — CID 19610972

IUPAC2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc2nc(NC3=NC4(c5ccccn5)N=C(Nc5nc6ccccc6[nH]5)NC4(c4ccccn4)N3)[nH]c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H21FN12.2C2HF3O2/c29-16-11-12-19-20(15-16)35-24(34-19)37-26-40-27(21-9-3-5-13-30-21)28(41-26,22-10-4-6-14-31-22)39-25(38-27)36-23-32-17-7-1-2-8-18(17)33-23;2*3-2(4,5)1(6)7/h1-15H,(H3,32,33,36,38,39)(H3,34,35,37,40,41);2*(H,6,7)
InChIKeyQOSJFUNKOWYAKU-UHFFFAOYSA-N
MW772.60 g/mol
LogP4.78
Rot. Bonds4

About 2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid)

2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 19610972) has the molecular formula C32H23F7N12O4 and a molecular weight of 772.60 g/mol. Its IUPAC name is 2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID19610972
Molecular FormulaC32H23F7N12O4
Molecular Weight772.60 g/mol
Exact Mass772.19
IUPAC Name2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc2nc(NC3=NC4(c5ccccn5)N=C(Nc5nc6ccccc6[nH]5)NC4(c4ccccn4)N3)[nH]c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H21FN12.2C2HF3O2/c29-16-11-12-19-20(15-16)35-24(34-19)37-26-40-27(21-9-3-5-13-30-21)28(41-26,22-10-4-6-14-31-22)39-25(38-27)36-23-32-17-7-1-2-8-18(17)33-23;2*3-2(4,5)1(6)7/h1-15H,(H3,32,33,36,38,39)(H3,34,35,37,40,41);2*(H,6,7)
InChIKeyQOSJFUNKOWYAKU-UHFFFAOYSA-N
XLogP4.78
TPSA230.58 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.60
LogP ≤ 54.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;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 2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid) (CID 19610972) is 2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid) is Fc1ccc2nc(NC3=NC4(c5ccccn5)N=C(Nc5nc6ccccc6[nH]5)NC4(c4ccccn4)N3)[nH]c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QOSJFUNKOWYAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN12.2C2HF3O2/c29-16-11-12-19-20(15-16)35-24(34-19)37-26-40-27(21-9-3-5-13-30-21)28(41-26,22-10-4-6-14-31-22)39-25(38-27)36-23-32-17-7-1-2-8-18(17)33-23;2*3-2(4,5)1(6)7/h1-15H,(H3,32,33,36,38,39)(H3,34,35,37,40,41);2*(H,6,7).
What are the key properties of 2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid)?
2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 772.60 g/mol, XLogP of 4.78, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 19610972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).