(2S,3R)-1-ethylsulfonyl-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid

C15H25F3N4O4S — CID 155837339

IUPAC(2S,3R)-1-ethylsulfonyl-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H24N4O2S.C2HF3O2/c1-5-20(18,19)17-7-6-12(15(2)3)13(17)8-11-9-14-16(4)10-11;3-2(4,5)1(6)7/h9-10,12-13H,5-8H2,1-4H3;(H,6,7)/t12-,13+;/m1./s1
InChIKeyJPJKJYOOOZJYGI-KZCZEQIWSA-N
MW414.45 g/mol
LogP0.95
Rot. Bonds5

About (2S,3R)-1-ethylsulfonyl-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid

(2S,3R)-1-ethylsulfonyl-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155837339) has the molecular formula C15H25F3N4O4S and a molecular weight of 414.45 g/mol. Its IUPAC name is (2S,3R)-1-ethylsulfonyl-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R)-1-ethylsulfonyl-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155837339
Molecular FormulaC15H25F3N4O4S
Molecular Weight414.45 g/mol
Exact Mass414.15
IUPAC Name(2S,3R)-1-ethylsulfonyl-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H24N4O2S.C2HF3O2/c1-5-20(18,19)17-7-6-12(15(2)3)13(17)8-11-9-14-16(4)10-11;3-2(4,5)1(6)7/h9-10,12-13H,5-8H2,1-4H3;(H,6,7)/t12-,13+;/m1./s1
InChIKeyJPJKJYOOOZJYGI-KZCZEQIWSA-N
XLogP0.95
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-ethylsulfonyl-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R)-1-ethylsulfonyl-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid (CID 155837339) is (2S,3R)-1-ethylsulfonyl-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R)-1-ethylsulfonyl-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R)-1-ethylsulfonyl-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R)-1-ethylsulfonyl-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is JPJKJYOOOZJYGI-KZCZEQIWSA-N. The full InChI is InChI=1S/C13H24N4O2S.C2HF3O2/c1-5-20(18,19)17-7-6-12(15(2)3)13(17)8-11-9-14-16(4)10-11;3-2(4,5)1(6)7/h9-10,12-13H,5-8H2,1-4H3;(H,6,7)/t12-,13+;/m1./s1.
What are the key properties of (2S,3R)-1-ethylsulfonyl-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
(2S,3R)-1-ethylsulfonyl-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 414.45 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-ethylsulfonyl-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).