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

C14H23F3N4O4S — CID 155830509

IUPAC(2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CCN(S(C)(=O)=O)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22N4O2S.C2HF3O2/c1-14(2)11-5-6-16(19(4,17)18)12(11)7-10-8-13-15(3)9-10;3-2(4,5)1(6)7/h8-9,11-12H,5-7H2,1-4H3;(H,6,7)/t11-,12+;/m1./s1
InChIKeyJEKCVCVGOZGAQZ-LYCTWNKOSA-N
MW400.42 g/mol
LogP0.56
Rot. Bonds4

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

(2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155830509) has the molecular formula C14H23F3N4O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155830509
Molecular FormulaC14H23F3N4O4S
Molecular Weight400.42 g/mol
Exact Mass400.14
IUPAC Name(2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CCN(S(C)(=O)=O)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22N4O2S.C2HF3O2/c1-14(2)11-5-6-16(19(4,17)18)12(11)7-10-8-13-15(3)9-10;3-2(4,5)1(6)7/h8-9,11-12H,5-7H2,1-4H3;(H,6,7)/t11-,12+;/m1./s1
InChIKeyJEKCVCVGOZGAQZ-LYCTWNKOSA-N
XLogP0.56
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid (CID 155830509) is (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid is CN(C)[C@@H]1CCN(S(C)(=O)=O)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is JEKCVCVGOZGAQZ-LYCTWNKOSA-N. The full InChI is InChI=1S/C12H22N4O2S.C2HF3O2/c1-14(2)11-5-6-16(19(4,17)18)12(11)7-10-8-13-15(3)9-10;3-2(4,5)1(6)7/h8-9,11-12H,5-7H2,1-4H3;(H,6,7)/t11-,12+;/m1./s1.
What are the key properties of (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
(2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 400.42 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).