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

C16H21FN4OS — CID 128995040

IUPACN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(1-methylpyrazol-4-yl)acetamide
SMILESCn1cc(CC(=O)NC[C@@H]2C[C@H](F)CN2Cc2cccs2)cn1
InChIInChI=1S/C16H21FN4OS/c1-20-9-12(7-19-20)5-16(22)18-8-14-6-13(17)10-21(14)11-15-3-2-4-23-15/h2-4,7,9,13-14H,5-6,8,10-11H2,1H3,(H,18,22)/t13-,14-/m0/s1
InChIKeyPEXIEOWESIUZJU-KBPBESRZSA-N
MW336.44 g/mol
LogP1.75
Rot. Bonds6

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

N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(1-methylpyrazol-4-yl)acetamide (PubChem CID 128995040) has the molecular formula C16H21FN4OS and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(1-methylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(1-methylpyrazol-4-yl)acetamide
PubChem CID128995040
Molecular FormulaC16H21FN4OS
Molecular Weight336.44 g/mol
Exact Mass336.14
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(1-methylpyrazol-4-yl)acetamide
SMILESCn1cc(CC(=O)NC[C@@H]2C[C@H](F)CN2Cc2cccs2)cn1
InChIInChI=1S/C16H21FN4OS/c1-20-9-12(7-19-20)5-16(22)18-8-14-6-13(17)10-21(14)11-15-3-2-4-23-15/h2-4,7,9,13-14H,5-6,8,10-11H2,1H3,(H,18,22)/t13-,14-/m0/s1
InChIKeyPEXIEOWESIUZJU-KBPBESRZSA-N
XLogP1.75
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(1-methylpyrazol-4-yl)acetamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(1-methylpyrazol-4-yl)acetamide (CID 128995040) is N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(1-methylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(1-methylpyrazol-4-yl)acetamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(1-methylpyrazol-4-yl)acetamide is Cn1cc(CC(=O)NC[C@@H]2C[C@H](F)CN2Cc2cccs2)cn1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(1-methylpyrazol-4-yl)acetamide?
The InChIKey is PEXIEOWESIUZJU-KBPBESRZSA-N. The full InChI is InChI=1S/C16H21FN4OS/c1-20-9-12(7-19-20)5-16(22)18-8-14-6-13(17)10-21(14)11-15-3-2-4-23-15/h2-4,7,9,13-14H,5-6,8,10-11H2,1H3,(H,18,22)/t13-,14-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(1-methylpyrazol-4-yl)acetamide?
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(1-methylpyrazol-4-yl)acetamide has a molecular weight of 336.44 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(1-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 128995040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).