2-[3-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2,2,2-trifluoroacetic acid

C21H23F3N6O4 — CID 167762563

IUPAC2-[3-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CC1CCN(C(=O)c2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N6O2.C2HF3O2/c1-23(2)11-13-8-9-24(12-13)18(27)17-21-19-20-15(10-16(26)25(19)22-17)14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,20,21,22);(H,6,7)
InChIKeyUEWGZDNEBWXEQR-UHFFFAOYSA-N
MW480.45 g/mol
LogP1.74
Rot. Bonds4

About 2-[3-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2,2,2-trifluoroacetic acid

2-[3-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2,2,2-trifluoroacetic acid (PubChem CID 167762563) has the molecular formula C21H23F3N6O4 and a molecular weight of 480.45 g/mol. Its IUPAC name is 2-[3-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2,2,2-trifluoroacetic acid
PubChem CID167762563
Molecular FormulaC21H23F3N6O4
Molecular Weight480.45 g/mol
Exact Mass480.17
IUPAC Name2-[3-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CC1CCN(C(=O)c2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N6O2.C2HF3O2/c1-23(2)11-13-8-9-24(12-13)18(27)17-21-19-20-15(10-16(26)25(19)22-17)14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,20,21,22);(H,6,7)
InChIKeyUEWGZDNEBWXEQR-UHFFFAOYSA-N
XLogP1.74
TPSA123.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-[(dimethylamino)methyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 99627252
[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 166616660
[3-(methylaminomethyl)pyrrolidin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 119542238
(4-benzylpiperidin-1-yl)-[5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
CID 50814818
[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-(5-phenyl-2H-triazol-4-yl)methanone
CID 138993124
2-methylsulfanyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 2033843
(3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylic acid
CID 137462517
1-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-hydroxy-3-phenylbutan-1-one
CID 110025380
2-butyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155559035
(1-benzyltriazol-4-yl)-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 71931378
N-[(1-methylpiperidin-4-yl)methyl]-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 59333256
6-[3-[[ethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]naphthalene-2-carboxylic acid
CID 166289705

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2,2,2-trifluoroacetic acid (CID 167762563) is 2-[3-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2,2,2-trifluoroacetic acid is CN(C)CC1CCN(C(=O)c2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2,2,2-trifluoroacetic acid?
The InChIKey is UEWGZDNEBWXEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2.C2HF3O2/c1-23(2)11-13-8-9-24(12-13)18(27)17-21-19-20-15(10-16(26)25(19)22-17)14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,20,21,22);(H,6,7).
What are the key properties of 2-[3-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2,2,2-trifluoroacetic acid?
2-[3-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2,2,2-trifluoroacetic acid has a molecular weight of 480.45 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167762563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).