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

C24H26F3N5O3 — CID 155068406

IUPAC[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-(3-ethylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCC1CCN(C(=O)c2cncc(-c3ccnc(-c4nc(C)c(C)[nH]4)c3)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N5O.C2HF3O2/c1-4-16-6-8-27(13-16)22(28)19-9-18(11-23-12-19)17-5-7-24-20(10-17)21-25-14(2)15(3)26-21;3-2(4,5)1(6)7/h5,7,9-12,16H,4,6,8,13H2,1-3H3,(H,25,26);(H,6,7)
InChIKeyZZFLCNJCPYUTLZ-UHFFFAOYSA-N
MW489.50 g/mol
LogP4.66
Rot. Bonds4

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

[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-(3-ethylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155068406) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is [5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-(3-ethylpyrrolidin-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-ethylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155068406
Molecular FormulaC24H26F3N5O3
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC Name[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-(3-ethylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCC1CCN(C(=O)c2cncc(-c3ccnc(-c4nc(C)c(C)[nH]4)c3)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N5O.C2HF3O2/c1-4-16-6-8-27(13-16)22(28)19-9-18(11-23-12-19)17-5-7-24-20(10-17)21-25-14(2)15(3)26-21;3-2(4,5)1(6)7/h5,7,9-12,16H,4,6,8,13H2,1-3H3,(H,25,26);(H,6,7)
InChIKeyZZFLCNJCPYUTLZ-UHFFFAOYSA-N
XLogP4.66
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.66
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-ethylpyrrolidin-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-ethylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 155068406) is [5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-(3-ethylpyrrolidin-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-ethylpyrrolidin-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-ethylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid is CCC1CCN(C(=O)c2cncc(-c3ccnc(-c4nc(C)c(C)[nH]4)c3)c2)C1.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-ethylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZZFLCNJCPYUTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O.C2HF3O2/c1-4-16-6-8-27(13-16)22(28)19-9-18(11-23-12-19)17-5-7-24-20(10-17)21-25-14(2)15(3)26-21;3-2(4,5)1(6)7/h5,7,9-12,16H,4,6,8,13H2,1-3H3,(H,25,26);(H,6,7).
What are the key properties of [5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-(3-ethylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-(3-ethylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 489.50 g/mol, XLogP of 4.66, 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-ethylpyrrolidin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155068406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).