2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C33H24F6N12O6 — CID 19610984

IUPAC2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)c1ccc2nc(NC3=NC4(c5ccccn5)N=C(Nc5nc6ccccc6[nH]5)NC4(c4ccccn4)N3)[nH]c2c1
InChIInChI=1S/C29H22N12O2.2C2HF3O2/c42-23(43)16-11-12-19-20(15-16)35-25(34-19)37-27-40-28(21-9-3-5-13-30-21)29(41-27,22-10-4-6-14-31-22)39-26(38-28)36-24-32-17-7-1-2-8-18(17)33-24;2*3-2(4,5)1(6)7/h1-15H,(H,42,43)(H3,32,33,36,38,39)(H3,34,35,37,40,41);2*(H,6,7)
InChIKeyMMAUBKRQKMKTDQ-UHFFFAOYSA-N
MW798.62 g/mol
LogP4.34
Rot. Bonds5

About 2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 19610984) has the molecular formula C33H24F6N12O6 and a molecular weight of 798.62 g/mol. Its IUPAC name is 2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID19610984
Molecular FormulaC33H24F6N12O6
Molecular Weight798.62 g/mol
Exact Mass798.18
IUPAC Name2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)c1ccc2nc(NC3=NC4(c5ccccn5)N=C(Nc5nc6ccccc6[nH]5)NC4(c4ccccn4)N3)[nH]c2c1
InChIInChI=1S/C29H22N12O2.2C2HF3O2/c42-23(43)16-11-12-19-20(15-16)35-25(34-19)37-27-40-28(21-9-3-5-13-30-21)29(41-27,22-10-4-6-14-31-22)39-26(38-28)36-24-32-17-7-1-2-8-18(17)33-24;2*3-2(4,5)1(6)7/h1-15H,(H,42,43)(H3,32,33,36,38,39)(H3,34,35,37,40,41);2*(H,6,7)
InChIKeyMMAUBKRQKMKTDQ-UHFFFAOYSA-N
XLogP4.34
TPSA267.88 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.62
LogP ≤ 54.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze 2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 19610984) is 2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)c1ccc2nc(NC3=NC4(c5ccccn5)N=C(Nc5nc6ccccc6[nH]5)NC4(c4ccccn4)N3)[nH]c2c1.
What is the InChIKey of 2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MMAUBKRQKMKTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N12O2.2C2HF3O2/c42-23(43)16-11-12-19-20(15-16)35-25(34-19)37-27-40-28(21-9-3-5-13-30-21)29(41-27,22-10-4-6-14-31-22)39-26(38-28)36-24-32-17-7-1-2-8-18(17)33-24;2*3-2(4,5)1(6)7/h1-15H,(H,42,43)(H3,32,33,36,38,39)(H3,34,35,37,40,41);2*(H,6,7).
What are the key properties of 2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 798.62 g/mol, XLogP of 4.34, 5 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 19610984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).