2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C18H27F3N4O3 — CID 127023526

IUPAC2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CCN(C(=O)CC2CC2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.C2HF3O2/c1-18(2)14-6-7-20(16(21)9-12-4-5-12)15(14)8-13-10-17-19(3)11-13;3-2(4,5)1(6)7/h10-12,14-15H,4-9H2,1-3H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyFMVTUCISEFZKCD-LIOBNPLQSA-N
MW404.43 g/mol
LogP1.93
Rot. Bonds5

About 2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 127023526) has the molecular formula C18H27F3N4O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID127023526
Molecular FormulaC18H27F3N4O3
Molecular Weight404.43 g/mol
Exact Mass404.20
IUPAC Name2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CCN(C(=O)CC2CC2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.C2HF3O2/c1-18(2)14-6-7-20(16(21)9-12-4-5-12)15(14)8-13-10-17-19(3)11-13;3-2(4,5)1(6)7/h10-12,14-15H,4-9H2,1-3H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyFMVTUCISEFZKCD-LIOBNPLQSA-N
XLogP1.93
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 127023526) is 2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is CN(C)[C@@H]1CCN(C(=O)CC2CC2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is FMVTUCISEFZKCD-LIOBNPLQSA-N. The full InChI is InChI=1S/C16H26N4O.C2HF3O2/c1-18(2)14-6-7-20(16(21)9-12-4-5-12)15(14)8-13-10-17-19(3)11-13;3-2(4,5)1(6)7/h10-12,14-15H,4-9H2,1-3H3;(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of 2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 404.43 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).