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

C17H23FN4OS — CID 128994978

IUPACN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(CCC(=O)NC[C@@H]2C[C@H](F)CN2Cc2cccs2)cn1
InChIInChI=1S/C17H23FN4OS/c1-21-10-13(8-20-21)4-5-17(23)19-9-15-7-14(18)11-22(15)12-16-3-2-6-24-16/h2-3,6,8,10,14-15H,4-5,7,9,11-12H2,1H3,(H,19,23)/t14-,15-/m0/s1
InChIKeyZWFLGRNYFZVCSO-GJZGRUSLSA-N
MW350.46 g/mol
LogP2.14
Rot. Bonds7

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

N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-4-yl)propanamide (PubChem CID 128994978) has the molecular formula C17H23FN4OS and a molecular weight of 350.46 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-4-yl)propanamide
PubChem CID128994978
Molecular FormulaC17H23FN4OS
Molecular Weight350.46 g/mol
Exact Mass350.16
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(CCC(=O)NC[C@@H]2C[C@H](F)CN2Cc2cccs2)cn1
InChIInChI=1S/C17H23FN4OS/c1-21-10-13(8-20-21)4-5-17(23)19-9-15-7-14(18)11-22(15)12-16-3-2-6-24-16/h2-3,6,8,10,14-15H,4-5,7,9,11-12H2,1H3,(H,19,23)/t14-,15-/m0/s1
InChIKeyZWFLGRNYFZVCSO-GJZGRUSLSA-N
XLogP2.14
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.14
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]-3-(1-methylpyrazol-4-yl)propanamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-4-yl)propanamide (CID 128994978) is N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-4-yl)propanamide is Cn1cc(CCC(=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]-3-(1-methylpyrazol-4-yl)propanamide?
The InChIKey is ZWFLGRNYFZVCSO-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H23FN4OS/c1-21-10-13(8-20-21)4-5-17(23)19-9-15-7-14(18)11-22(15)12-16-3-2-6-24-16/h2-3,6,8,10,14-15H,4-5,7,9,11-12H2,1H3,(H,19,23)/t14-,15-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-4-yl)propanamide?
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-4-yl)propanamide has a molecular weight of 350.46 g/mol, XLogP of 2.14, 7 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]-3-(1-methylpyrazol-4-yl)propanamide is sourced from PubChem (CID 128994978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).