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

C22H20F5N5O3 — CID 155068418

IUPAC(3,3-difluoropyrrolidin-1-yl)-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(-c2cc(-c3cncc(C(=O)N4CCC(F)(F)C4)c3)ccn2)[nH]c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19F2N5O.C2HF3O2/c1-12-13(2)26-18(25-12)17-8-14(3-5-24-17)15-7-16(10-23-9-15)19(28)27-6-4-20(21,22)11-27;3-2(4,5)1(6)7/h3,5,7-10H,4,6,11H2,1-2H3,(H,25,26);(H,6,7)
InChIKeyBHUSSQDQYVHSSN-UHFFFAOYSA-N
MW497.42 g/mol
LogP4.27
Rot. Bonds3

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

(3,3-difluoropyrrolidin-1-yl)-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155068418) has the molecular formula C22H20F5N5O3 and a molecular weight of 497.42 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155068418
Molecular FormulaC22H20F5N5O3
Molecular Weight497.42 g/mol
Exact Mass497.15
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(-c2cc(-c3cncc(C(=O)N4CCC(F)(F)C4)c3)ccn2)[nH]c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19F2N5O.C2HF3O2/c1-12-13(2)26-18(25-12)17-8-14(3-5-24-17)15-7-16(10-23-9-15)19(28)27-6-4-20(21,22)11-27;3-2(4,5)1(6)7/h3,5,7-10H,4,6,11H2,1-2H3,(H,25,26);(H,6,7)
InChIKeyBHUSSQDQYVHSSN-UHFFFAOYSA-N
XLogP4.27
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 129315527
5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-N-methylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155068465
1-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]pyridine-3-carbonyl]azetidine-3-carbonitrile
CID 129315463
(4-benzylpiperidin-1-yl)-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]methanone
CID 129315725
5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-N-[(3R)-oxolan-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155068439
1-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]pyridine-3-carbonyl]pyrrolidine-3-carbonitrile
CID 129315759
3-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylic acid
CID 129315845
(3,3-dimethylazetidin-1-yl)-[5-methyl-2-[4-(5-morpholin-4-yl-3-pyridinyl)-2-pyridinyl]-1H-imidazol-4-yl]methanone
CID 129315394
(3-hydroxypyrrolidin-1-yl)-[5-methyl-2-[4-(5-methylsulfonyl-3-pyridinyl)-2-pyridinyl]-1H-imidazol-4-yl]methanone
CID 165112481
[2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155841616
4-[5-[2-(5-propan-2-yl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]morpholine;2,2,2-trifluoroacetic acid
CID 129315872
[5-(4-chlorophenyl)-3-pyridinyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 126788593

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]methanone;2,2,2-trifluoroacetic acid (CID 155068418) is (3,3-difluoropyrrolidin-1-yl)-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]methanone;2,2,2-trifluoroacetic acid is Cc1nc(-c2cc(-c3cncc(C(=O)N4CCC(F)(F)C4)c3)ccn2)[nH]c1C.O=C(O)C(F)(F)F.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is BHUSSQDQYVHSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O.C2HF3O2/c1-12-13(2)26-18(25-12)17-8-14(3-5-24-17)15-7-16(10-23-9-15)19(28)27-6-4-20(21,22)11-27;3-2(4,5)1(6)7/h3,5,7-10H,4,6,11H2,1-2H3,(H,25,26);(H,6,7).
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]methanone;2,2,2-trifluoroacetic acid?
(3,3-difluoropyrrolidin-1-yl)-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 497.42 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3-pyridinyl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155068418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).