2-[(2S)-pyrrolidin-2-yl]-5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid

C26H27F3N6O2 — CID 172682436

IUPAC2-[(2S)-pyrrolidin-2-yl]-5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc2cc(-c3cnc([C@@H]4CCCN4)[nH]3)ccc2cc1-c1cnc([C@@H]2CCCN2)[nH]1
InChIInChI=1S/C24H26N6.C2HF3O2/c1-3-19(25-9-1)23-27-13-21(29-23)17-7-5-16-12-18(8-6-15(16)11-17)22-14-28-24(30-22)20-4-2-10-26-20;3-2(4,5)1(6)7/h5-8,11-14,19-20,25-26H,1-4,9-10H2,(H,27,29)(H,28,30);(H,6,7)/t19-,20-;/m0./s1
InChIKeyAOVYFXHMWZBNAM-FKLPMGAJSA-N
MW512.54 g/mol
LogP5.10
Rot. Bonds4

About 2-[(2S)-pyrrolidin-2-yl]-5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid

2-[(2S)-pyrrolidin-2-yl]-5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid (PubChem CID 172682436) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is 2-[(2S)-pyrrolidin-2-yl]-5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2S)-pyrrolidin-2-yl]-5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid
PubChem CID172682436
Molecular FormulaC26H27F3N6O2
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC Name2-[(2S)-pyrrolidin-2-yl]-5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc2cc(-c3cnc([C@@H]4CCCN4)[nH]3)ccc2cc1-c1cnc([C@@H]2CCCN2)[nH]1
InChIInChI=1S/C24H26N6.C2HF3O2/c1-3-19(25-9-1)23-27-13-21(29-23)17-7-5-16-12-18(8-6-15(16)11-17)22-14-28-24(30-22)20-4-2-10-26-20;3-2(4,5)1(6)7/h5-8,11-14,19-20,25-26H,1-4,9-10H2,(H,27,29)(H,28,30);(H,6,7)/t19-,20-;/m0./s1
InChIKeyAOVYFXHMWZBNAM-FKLPMGAJSA-N
XLogP5.10
TPSA118.72 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.54
LogP ≤ 55.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[(2S)-pyrrolidin-2-yl]-6-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-benzimidazole
CID 66982264
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CID 57462088
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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-pyrrolidin-2-yl]-5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2S)-pyrrolidin-2-yl]-5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid (CID 172682436) is 2-[(2S)-pyrrolidin-2-yl]-5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2S)-pyrrolidin-2-yl]-5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2S)-pyrrolidin-2-yl]-5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc2cc(-c3cnc([C@@H]4CCCN4)[nH]3)ccc2cc1-c1cnc([C@@H]2CCCN2)[nH]1.
What is the InChIKey of 2-[(2S)-pyrrolidin-2-yl]-5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is AOVYFXHMWZBNAM-FKLPMGAJSA-N. The full InChI is InChI=1S/C24H26N6.C2HF3O2/c1-3-19(25-9-1)23-27-13-21(29-23)17-7-5-16-12-18(8-6-15(16)11-17)22-14-28-24(30-22)20-4-2-10-26-20;3-2(4,5)1(6)7/h5-8,11-14,19-20,25-26H,1-4,9-10H2,(H,27,29)(H,28,30);(H,6,7)/t19-,20-;/m0./s1.
What are the key properties of 2-[(2S)-pyrrolidin-2-yl]-5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid?
2-[(2S)-pyrrolidin-2-yl]-5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 512.54 g/mol, XLogP of 5.10, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-pyrrolidin-2-yl]-5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172682436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).