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

C27H18F9N5O8 — CID 117074719

IUPAC4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2c(c1)OCC(c1nc3ccc(-c4ncnc5[nH]ccc45)cc3[nH]1)O2
InChIInChI=1S/C21H15N5O2.3C2HF3O2/c1-2-4-17-16(3-1)27-10-18(28-17)21-25-14-6-5-12(9-15(14)26-21)19-13-7-8-22-20(13)24-11-23-19;3*3-2(4,5)1(6)7/h1-9,11,18H,10H2,(H,25,26)(H,22,23,24);3*(H,6,7)
InChIKeyPRFAJNKVWRBUAP-UHFFFAOYSA-N
MW711.45 g/mol
LogP5.91
Rot. Bonds2

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

4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 117074719) has the molecular formula C27H18F9N5O8 and a molecular weight of 711.45 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(2,2,2-trifluoroacetic acid)
PubChem CID117074719
Molecular FormulaC27H18F9N5O8
Molecular Weight711.45 g/mol
Exact Mass711.10
IUPAC Name4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2c(c1)OCC(c1nc3ccc(-c4ncnc5[nH]ccc45)cc3[nH]1)O2
InChIInChI=1S/C21H15N5O2.3C2HF3O2/c1-2-4-17-16(3-1)27-10-18(28-17)21-25-14-6-5-12(9-15(14)26-21)19-13-7-8-22-20(13)24-11-23-19;3*3-2(4,5)1(6)7/h1-9,11,18H,10H2,(H,25,26)(H,22,23,24);3*(H,6,7)
InChIKeyPRFAJNKVWRBUAP-UHFFFAOYSA-N
XLogP5.91
TPSA200.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.45
LogP ≤ 55.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(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)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(2,2,2-trifluoroacetic acid) (CID 117074719) is 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2c(c1)OCC(c1nc3ccc(-c4ncnc5[nH]ccc45)cc3[nH]1)O2.
What is the InChIKey of 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is PRFAJNKVWRBUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2.3C2HF3O2/c1-2-4-17-16(3-1)27-10-18(28-17)21-25-14-6-5-12(9-15(14)26-21)19-13-7-8-22-20(13)24-11-23-19;3*3-2(4,5)1(6)7/h1-9,11,18H,10H2,(H,25,26)(H,22,23,24);3*(H,6,7).
What are the key properties of 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(2,2,2-trifluoroacetic acid)?
4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 711.45 g/mol, XLogP of 5.91, 2 rotatable bonds, 5 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)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117074719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).