2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C19H29F3N4O4 — CID 155849479

IUPAC2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CC[C@H](OCC2CC2)[C@@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.C2HF3O2/c1-19(2)17(22)11-21-7-6-16(23-12-13-4-5-13)15(21)8-14-9-18-20(3)10-14;3-2(4,5)1(6)7/h9-10,13,15-16H,4-8,11-12H2,1-3H3;(H,6,7)/t15-,16-;/m0./s1
InChIKeyINEMDPYNPIONEP-MOGJOVFKSA-N
MW434.46 g/mol
LogP1.55
Rot. Bonds7

About 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155849479) has the molecular formula C19H29F3N4O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155849479
Molecular FormulaC19H29F3N4O4
Molecular Weight434.46 g/mol
Exact Mass434.21
IUPAC Name2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CC[C@H](OCC2CC2)[C@@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.C2HF3O2/c1-19(2)17(22)11-21-7-6-16(23-12-13-4-5-13)15(21)8-14-9-18-20(3)10-14;3-2(4,5)1(6)7/h9-10,13,15-16H,4-8,11-12H2,1-3H3;(H,6,7)/t15-,16-;/m0./s1
InChIKeyINEMDPYNPIONEP-MOGJOVFKSA-N
XLogP1.55
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
CID 155850176
(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(cyclopropylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
CID 155847273
1-[(2R,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-methoxyethanone
CID 124820868
1-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 131689960
3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
CID 171695847
3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 155836722
(2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 127022269
4-[[(2R,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 124818839
[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 97470767
2-[(2R,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-N,N-dimethylacetamide
CID 124811052
(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(furan-3-ylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
CID 155840976
3-[(2R,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-6-methylpyridazine
CID 124816023

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155849479) is 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CN1CC[C@H](OCC2CC2)[C@@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is INEMDPYNPIONEP-MOGJOVFKSA-N. The full InChI is InChI=1S/C17H28N4O2.C2HF3O2/c1-19(2)17(22)11-21-7-6-16(23-12-13-4-5-13)15(21)8-14-9-18-20(3)10-14;3-2(4,5)1(6)7/h9-10,13,15-16H,4-8,11-12H2,1-3H3;(H,6,7)/t15-,16-;/m0./s1.
What are the key properties of 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 434.46 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).