6-ethoxy-3-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline;bis(2,2,2-trifluoroacetic acid)

C25H23F6N5O5 — CID 117075919

IUPAC6-ethoxy-3-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline;bis(2,2,2-trifluoroacetic acid)
SMILESCCOc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3[nH]1)NC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N5O.2C2HF3O2/c1-2-27-17-5-3-14-10-22-20(9-15(14)7-17)21-25-18-6-4-13(8-19(18)26-21)16-11-23-24-12-16;2*3-2(4,5)1(6)7/h3-8,11-12,20,22H,2,9-10H2,1H3,(H,23,24)(H,25,26);2*(H,6,7)
InChIKeyNGZOIIPQAQARRR-UHFFFAOYSA-N
MW587.48 g/mol
LogP5.01
Rot. Bonds4

About 6-ethoxy-3-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline;bis(2,2,2-trifluoroacetic acid)

6-ethoxy-3-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117075919) has the molecular formula C25H23F6N5O5 and a molecular weight of 587.48 g/mol. Its IUPAC name is 6-ethoxy-3-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-ethoxy-3-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline;bis(2,2,2-trifluoroacetic acid)
PubChem CID117075919
Molecular FormulaC25H23F6N5O5
Molecular Weight587.48 g/mol
Exact Mass587.16
IUPAC Name6-ethoxy-3-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline;bis(2,2,2-trifluoroacetic acid)
SMILESCCOc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3[nH]1)NC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N5O.2C2HF3O2/c1-2-27-17-5-3-14-10-22-20(9-15(14)7-17)21-25-18-6-4-13(8-19(18)26-21)16-11-23-24-12-16;2*3-2(4,5)1(6)7/h3-8,11-12,20,22H,2,9-10H2,1H3,(H,23,24)(H,25,26);2*(H,6,7)
InChIKeyNGZOIIPQAQARRR-UHFFFAOYSA-N
XLogP5.01
TPSA153.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.48
LogP ≤ 55.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-ethoxy-3-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline;bis(2,2,2-trifluoroacetic acid) (CID 117075919) is 6-ethoxy-3-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-ethoxy-3-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-ethoxy-3-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline;bis(2,2,2-trifluoroacetic acid) is CCOc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3[nH]1)NC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-ethoxy-3-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NGZOIIPQAQARRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O.2C2HF3O2/c1-2-27-17-5-3-14-10-22-20(9-15(14)7-17)21-25-18-6-4-13(8-19(18)26-21)16-11-23-24-12-16;2*3-2(4,5)1(6)7/h3-8,11-12,20,22H,2,9-10H2,1H3,(H,23,24)(H,25,26);2*(H,6,7).
What are the key properties of 6-ethoxy-3-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline;bis(2,2,2-trifluoroacetic acid)?
6-ethoxy-3-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.48 g/mol, XLogP of 5.01, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117075919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).