1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methyltriazol-4-yl)methyl]methanamine

C15H22FN5S — CID 128968790

IUPAC1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methyltriazol-4-yl)methyl]methanamine
SMILESCN(Cc1cnnn1C)C[C@@H]1C[C@H](F)CN1Cc1cccs1
InChIInChI=1S/C15H22FN5S/c1-19(10-14-7-17-18-20(14)2)9-13-6-12(16)8-21(13)11-15-4-3-5-22-15/h3-5,7,12-13H,6,8-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyRYMLIZZCNLWGCL-STQMWFEESA-N
MW323.44 g/mol
LogP1.92
Rot. Bonds6

About 1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methyltriazol-4-yl)methyl]methanamine

1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methyltriazol-4-yl)methyl]methanamine (PubChem CID 128968790) has the molecular formula C15H22FN5S and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methyltriazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methyltriazol-4-yl)methyl]methanamine
PubChem CID128968790
Molecular FormulaC15H22FN5S
Molecular Weight323.44 g/mol
Exact Mass323.16
IUPAC Name1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methyltriazol-4-yl)methyl]methanamine
SMILESCN(Cc1cnnn1C)C[C@@H]1C[C@H](F)CN1Cc1cccs1
InChIInChI=1S/C15H22FN5S/c1-19(10-14-7-17-18-20(14)2)9-13-6-12(16)8-21(13)11-15-4-3-5-22-15/h3-5,7,12-13H,6,8-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyRYMLIZZCNLWGCL-STQMWFEESA-N
XLogP1.92
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methyltriazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methyltriazol-4-yl)methyl]methanamine (CID 128968790) is 1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methyltriazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methyltriazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methyltriazol-4-yl)methyl]methanamine is CN(Cc1cnnn1C)C[C@@H]1C[C@H](F)CN1Cc1cccs1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methyltriazol-4-yl)methyl]methanamine?
The InChIKey is RYMLIZZCNLWGCL-STQMWFEESA-N. The full InChI is InChI=1S/C15H22FN5S/c1-19(10-14-7-17-18-20(14)2)9-13-6-12(16)8-21(13)11-15-4-3-5-22-15/h3-5,7,12-13H,6,8-11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methyltriazol-4-yl)methyl]methanamine?
1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methyltriazol-4-yl)methyl]methanamine has a molecular weight of 323.44 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methyltriazol-4-yl)methyl]methanamine is sourced from PubChem (CID 128968790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).