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

C19H25F3N4O3S — CID 127023337

IUPAC[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4OS.C2HF3O2/c1-12-6-8-23-16(12)17(22)21-7-5-14(19(2)3)15(21)9-13-10-18-20(4)11-13;3-2(4,5)1(6)7/h6,8,10-11,14-15H,5,7,9H2,1-4H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyNKKGECLMXYCSQK-LIOBNPLQSA-N
MW446.50 g/mol
LogP2.81
Rot. Bonds4

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

[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127023337) has the molecular formula C19H25F3N4O3S and a molecular weight of 446.50 g/mol. Its IUPAC name is [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127023337
Molecular FormulaC19H25F3N4O3S
Molecular Weight446.50 g/mol
Exact Mass446.16
IUPAC Name[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4OS.C2HF3O2/c1-12-6-8-23-16(12)17(22)21-7-5-14(19(2)3)15(21)9-13-10-18-20(4)11-13;3-2(4,5)1(6)7/h6,8,10-11,14-15H,5,7,9H2,1-4H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyNKKGECLMXYCSQK-LIOBNPLQSA-N
XLogP2.81
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 127023337) is [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ccsc1C(=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)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is NKKGECLMXYCSQK-LIOBNPLQSA-N. The full InChI is InChI=1S/C17H24N4OS.C2HF3O2/c1-12-6-8-23-16(12)17(22)21-7-5-14(19(2)3)15(21)9-13-10-18-20(4)11-13;3-2(4,5)1(6)7/h6,8,10-11,14-15H,5,7,9H2,1-4H3;(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.50 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).