2-N-(1H-benzimidazol-2-yl)-5-N-(6-methyl-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)

C33H26F6N12O4 — CID 22009509

IUPAC2-N-(1H-benzimidazol-2-yl)-5-N-(6-methyl-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)
SMILESCc1ccc2nc(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/C29H24N12.2C2HF3O2/c1-17-12-13-20-21(16-17)35-25(34-20)37-27-40-28(22-10-4-6-14-30-22)29(41-27,23-11-5-7-15-31-23)39-26(38-28)36-24-32-18-8-2-3-9-19(18)33-24;2*3-2(4,5)1(6)7/h2-16H,1H3,(H3,32,33,36,38,39)(H3,34,35,37,40,41);2*(H,6,7)
InChIKeyPIMFQXUSQLHGEY-UHFFFAOYSA-N
MW768.64 g/mol
LogP4.95
Rot. Bonds4

About 2-N-(1H-benzimidazol-2-yl)-5-N-(6-methyl-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-methyl-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 22009509) has the molecular formula C33H26F6N12O4 and a molecular weight of 768.64 g/mol. Its IUPAC name is 2-N-(1H-benzimidazol-2-yl)-5-N-(6-methyl-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-methyl-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 CID22009509
Molecular FormulaC33H26F6N12O4
Molecular Weight768.64 g/mol
Exact Mass768.21
IUPAC Name2-N-(1H-benzimidazol-2-yl)-5-N-(6-methyl-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)
SMILESCc1ccc2nc(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/C29H24N12.2C2HF3O2/c1-17-12-13-20-21(16-17)35-25(34-20)37-27-40-28(22-10-4-6-14-30-22)29(41-27,23-11-5-7-15-31-23)39-26(38-28)36-24-32-18-8-2-3-9-19(18)33-24;2*3-2(4,5)1(6)7/h2-16H,1H3,(H3,32,33,36,38,39)(H3,34,35,37,40,41);2*(H,6,7)
InChIKeyPIMFQXUSQLHGEY-UHFFFAOYSA-N
XLogP4.95
TPSA230.58 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.64
LogP ≤ 54.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 2-N-(1H-benzimidazol-2-yl)-5-N-(6-methyl-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-methyl-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-methyl-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 22009509) is 2-N-(1H-benzimidazol-2-yl)-5-N-(6-methyl-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-methyl-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-methyl-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 Cc1ccc2nc(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-methyl-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 PIMFQXUSQLHGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N12.2C2HF3O2/c1-17-12-13-20-21(16-17)35-25(34-20)37-27-40-28(22-10-4-6-14-30-22)29(41-27,23-11-5-7-15-31-23)39-26(38-28)36-24-32-18-8-2-3-9-19(18)33-24;2*3-2(4,5)1(6)7/h2-16H,1H3,(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-methyl-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-methyl-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 768.64 g/mol, XLogP of 4.95, 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-methyl-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 22009509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).