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

C23H21F6N5O3 — CID 155068407

IUPAC[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(-c2cc(-c3cncc(C(=O)N4CCC(C(F)(F)F)C4)c3)ccn2)[nH]c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20F3N5O.C2HF3O2/c1-12-13(2)28-19(27-12)18-8-14(3-5-26-18)15-7-16(10-25-9-15)20(30)29-6-4-17(11-29)21(22,23)24;3-2(4,5)1(6)7/h3,5,7-10,17H,4,6,11H2,1-2H3,(H,27,28);(H,6,7)
InChIKeyLYGXMHCIYDRWQB-UHFFFAOYSA-N
MW529.44 g/mol
LogP4.81
Rot. Bonds3

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

[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155068407) has the molecular formula C23H21F6N5O3 and a molecular weight of 529.44 g/mol. Its IUPAC name is [5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-[3-(trifluoromethyl)pyrrolidin-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-(trifluoromethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155068407
Molecular FormulaC23H21F6N5O3
Molecular Weight529.44 g/mol
Exact Mass529.15
IUPAC Name[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(-c2cc(-c3cncc(C(=O)N4CCC(C(F)(F)F)C4)c3)ccn2)[nH]c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20F3N5O.C2HF3O2/c1-12-13(2)28-19(27-12)18-8-14(3-5-26-18)15-7-16(10-25-9-15)20(30)29-6-4-17(11-29)21(22,23)24;3-2(4,5)1(6)7/h3,5,7-10,17H,4,6,11H2,1-2H3,(H,27,28);(H,6,7)
InChIKeyLYGXMHCIYDRWQB-UHFFFAOYSA-N
XLogP4.81
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.44
LogP ≤ 54.81
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-(trifluoromethyl)pyrrolidin-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-(trifluoromethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 155068407) is [5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-[3-(trifluoromethyl)pyrrolidin-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-(trifluoromethyl)pyrrolidin-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-(trifluoromethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid is Cc1nc(-c2cc(-c3cncc(C(=O)N4CCC(C(F)(F)F)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-(trifluoromethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is LYGXMHCIYDRWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O.C2HF3O2/c1-12-13(2)28-19(27-12)18-8-14(3-5-26-18)15-7-16(10-25-9-15)20(30)29-6-4-17(11-29)21(22,23)24;3-2(4,5)1(6)7/h3,5,7-10,17H,4,6,11H2,1-2H3,(H,27,28);(H,6,7).
What are the key properties of [5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 529.44 g/mol, XLogP of 4.81, 3 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-(trifluoromethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155068407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).