4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)

C26H19F6N5O6 — CID 117074825

IUPAC4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1c(C2COc3ccccc3O2)nc2ccc(-c3ncnc4[nH]ccc34)cc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H17N5O2.2C2HF3O2/c1-27-16-10-13(20-14-8-9-23-21(14)25-12-24-20)6-7-15(16)26-22(27)19-11-28-17-4-2-3-5-18(17)29-19;2*3-2(4,5)1(6)7/h2-10,12,19H,11H2,1H3,(H,23,24,25);2*(H,6,7)
InChIKeyDCUONGNKGVXBLS-UHFFFAOYSA-N
MW611.46 g/mol
LogP5.29
Rot. Bonds2

About 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)

4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117074825) has the molecular formula C26H19F6N5O6 and a molecular weight of 611.46 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID117074825
Molecular FormulaC26H19F6N5O6
Molecular Weight611.46 g/mol
Exact Mass611.12
IUPAC Name4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1c(C2COc3ccccc3O2)nc2ccc(-c3ncnc4[nH]ccc34)cc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H17N5O2.2C2HF3O2/c1-27-16-10-13(20-14-8-9-23-21(14)25-12-24-20)6-7-15(16)26-22(27)19-11-28-17-4-2-3-5-18(17)29-19;2*3-2(4,5)1(6)7/h2-10,12,19H,11H2,1H3,(H,23,24,25);2*(H,6,7)
InChIKeyDCUONGNKGVXBLS-UHFFFAOYSA-N
XLogP5.29
TPSA152.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.46
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 117074825) is 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is Cn1c(C2COc3ccccc3O2)nc2ccc(-c3ncnc4[nH]ccc34)cc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DCUONGNKGVXBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2.2C2HF3O2/c1-27-16-10-13(20-14-8-9-23-21(14)25-12-24-20)6-7-15(16)26-22(27)19-11-28-17-4-2-3-5-18(17)29-19;2*3-2(4,5)1(6)7/h2-10,12,19H,11H2,1H3,(H,23,24,25);2*(H,6,7).
What are the key properties of 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 611.46 g/mol, XLogP of 5.29, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117074825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).