N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine

C17H25FN4S — CID 128974728

IUPACN-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine
SMILESCN(CCc1cccs1)C[C@@H]1C[C@H](F)CN1Cc1ccnn1C
InChIInChI=1S/C17H25FN4S/c1-20(8-6-17-4-3-9-23-17)12-16-10-14(18)11-22(16)13-15-5-7-19-21(15)2/h3-5,7,9,14,16H,6,8,10-13H2,1-2H3/t14-,16-/m0/s1
InChIKeyVMPJHZRYOBUVGI-HOCLYGCPSA-N
MW336.48 g/mol
LogP2.57
Rot. Bonds7

About N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine

N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine (PubChem CID 128974728) has the molecular formula C17H25FN4S and a molecular weight of 336.48 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine
PubChem CID128974728
Molecular FormulaC17H25FN4S
Molecular Weight336.48 g/mol
Exact Mass336.18
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine
SMILESCN(CCc1cccs1)C[C@@H]1C[C@H](F)CN1Cc1ccnn1C
InChIInChI=1S/C17H25FN4S/c1-20(8-6-17-4-3-9-23-17)12-16-10-14(18)11-22(16)13-15-5-7-19-21(15)2/h3-5,7,9,14,16H,6,8,10-13H2,1-2H3/t14-,16-/m0/s1
InChIKeyVMPJHZRYOBUVGI-HOCLYGCPSA-N
XLogP2.57
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine (CID 128974728) is N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine is CN(CCc1cccs1)C[C@@H]1C[C@H](F)CN1Cc1ccnn1C.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine?
The InChIKey is VMPJHZRYOBUVGI-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H25FN4S/c1-20(8-6-17-4-3-9-23-17)12-16-10-14(18)11-22(16)13-15-5-7-19-21(15)2/h3-5,7,9,14,16H,6,8,10-13H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine?
N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine has a molecular weight of 336.48 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine is sourced from PubChem (CID 128974728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).