2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide

C18H23FN4O2 — CID 91251709

IUPAC2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
SMILESCn1cc(-c2cccc(OCCNC(=O)CN3CC[C@H](F)C3)c2)cn1
InChIInChI=1S/C18H23FN4O2/c1-22-11-15(10-21-22)14-3-2-4-17(9-14)25-8-6-20-18(24)13-23-7-5-16(19)12-23/h2-4,9-11,16H,5-8,12-13H2,1H3,(H,20,24)/t16-/m0/s1
InChIKeyXXWAGKIHEDMOOH-INIZCTEOSA-N
MW346.41 g/mol
LogP1.63
Rot. Bonds7

About 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide

2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide (PubChem CID 91251709) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
PubChem CID91251709
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
SMILESCn1cc(-c2cccc(OCCNC(=O)CN3CC[C@H](F)C3)c2)cn1
InChIInChI=1S/C18H23FN4O2/c1-22-11-15(10-21-22)14-3-2-4-17(9-14)25-8-6-20-18(24)13-23-7-5-16(19)12-23/h2-4,9-11,16H,5-8,12-13H2,1H3,(H,20,24)/t16-/m0/s1
InChIKeyXXWAGKIHEDMOOH-INIZCTEOSA-N
XLogP1.63
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 90926280
2-(4-methylpiperidin-1-yl)-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 91532617
N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-oxo-3-pyrrolidin-1-ylpropanamide
CID 173096263
N-(3-fluoropyrrolidin-1-yl)-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
CID 173044783
N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-1,2-oxazole-5-carboxamide
CID 91386336
(2R)-4,4-difluoro-1-methyl-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide
CID 91157958
(2S,4S)-4-hydroxy-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide
CID 91237486
N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-oxo-1H-pyridine-4-carboxamide
CID 90740732
2-amino-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]-2-pyridin-2-ylpropanamide
CID 173044803
N-[(2R)-1-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-yl]-2-pyrrolidin-1-ylacetamide
CID 91548793
N-methyl-2-[3-(1-methylpyrazol-4-yl)phenoxy]acetamide
CID 91246967
1-[(4-methylpiperidin-1-yl)amino]-4-[3-(1-methylpyrazol-4-yl)phenoxy]butan-2-one
CID 91386780

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide?
The IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide (CID 91251709) is 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide.
What is the SMILES notation for 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide?
The canonical SMILES for 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide is Cn1cc(-c2cccc(OCCNC(=O)CN3CC[C@H](F)C3)c2)cn1.
What is the InChIKey of 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide?
The InChIKey is XXWAGKIHEDMOOH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-22-11-15(10-21-22)14-3-2-4-17(9-14)25-8-6-20-18(24)13-23-7-5-16(19)12-23/h2-4,9-11,16H,5-8,12-13H2,1H3,(H,20,24)/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide?
2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide has a molecular weight of 346.41 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-[3-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide is sourced from PubChem (CID 91251709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).