[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-(3-phenylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid

C28H26F3N5O3 — CID 155068414

IUPAC[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-(3-phenylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(-c2cc(-c3cncc(C(=O)N4CCC(c5ccccc5)C4)c3)ccn2)[nH]c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25N5O.C2HF3O2/c1-17-18(2)30-25(29-17)24-13-20(8-10-28-24)22-12-23(15-27-14-22)26(32)31-11-9-21(16-31)19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-8,10,12-15,21H,9,11,16H2,1-2H3,(H,29,30);(H,6,7)
InChIKeyCQHSHTKLFIVFOD-UHFFFAOYSA-N
MW537.54 g/mol
LogP5.41
Rot. Bonds4

About [5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-(3-phenylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid

[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-(3-phenylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155068414) has the molecular formula C28H26F3N5O3 and a molecular weight of 537.54 g/mol. Its IUPAC name is [5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-(3-phenylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-(3-phenylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155068414
Molecular FormulaC28H26F3N5O3
Molecular Weight537.54 g/mol
Exact Mass537.20
IUPAC Name[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-(3-phenylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(-c2cc(-c3cncc(C(=O)N4CCC(c5ccccc5)C4)c3)ccn2)[nH]c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25N5O.C2HF3O2/c1-17-18(2)30-25(29-17)24-13-20(8-10-28-24)22-12-23(15-27-14-22)26(32)31-11-9-21(16-31)19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-8,10,12-15,21H,9,11,16H2,1-2H3,(H,29,30);(H,6,7)
InChIKeyCQHSHTKLFIVFOD-UHFFFAOYSA-N
XLogP5.41
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-(3-phenylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-(3-phenylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 155068414) is [5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-(3-phenylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-(3-phenylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-(3-phenylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid is Cc1nc(-c2cc(-c3cncc(C(=O)N4CCC(c5ccccc5)C4)c3)ccn2)[nH]c1C.O=C(O)C(F)(F)F.
What is the InChIKey of [5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-(3-phenylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is CQHSHTKLFIVFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O.C2HF3O2/c1-17-18(2)30-25(29-17)24-13-20(8-10-28-24)22-12-23(15-27-14-22)26(32)31-11-9-21(16-31)19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-8,10,12-15,21H,9,11,16H2,1-2H3,(H,29,30);(H,6,7).
What are the key properties of [5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-(3-phenylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-(3-phenylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 537.54 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-(3-phenylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155068414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).