(3S)-1-(4-fluorophenyl)-5-oxo-N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide

C20H19FN4O2S — CID 97417284

IUPAC(3S)-1-(4-fluorophenyl)-5-oxo-N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCn1ccc(-c2cccs2)n1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C20H19FN4O2S/c21-15-3-5-16(6-4-15)25-13-14(12-19(25)26)20(27)22-8-10-24-9-7-17(23-24)18-2-1-11-28-18/h1-7,9,11,14H,8,10,12-13H2,(H,22,27)/t14-/m0/s1
InChIKeyCTDYGJBQDDOUNL-AWEZNQCLSA-N
MW398.46 g/mol
LogP2.92
Rot. Bonds6

About (3S)-1-(4-fluorophenyl)-5-oxo-N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide

(3S)-1-(4-fluorophenyl)-5-oxo-N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide (PubChem CID 97417284) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)-5-oxo-N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)-5-oxo-N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide
PubChem CID97417284
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name(3S)-1-(4-fluorophenyl)-5-oxo-N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCn1ccc(-c2cccs2)n1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C20H19FN4O2S/c21-15-3-5-16(6-4-15)25-13-14(12-19(25)26)20(27)22-8-10-24-9-7-17(23-24)18-2-1-11-28-18/h1-7,9,11,14H,8,10,12-13H2,(H,22,27)/t14-/m0/s1
InChIKeyCTDYGJBQDDOUNL-AWEZNQCLSA-N
XLogP2.92
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-Cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(4-fluoro-phenyl)-(2-thiophen-2-yl-acetyl)-amino]-acetamide
CID 3191222
N-Cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(4-ethyl-phenyl)-(2-thiophen-2-yl-acetyl)-amino]-acetamide
CID 3191217
N-Cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(4-isopropyl-phenyl)-(2-thiophen-2-yl-acetyl)-amino]-acetamide
CID 3191218
N-Cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(2-thiophen-2-yl-acetyl)-o-tolyl-amino]-acetamide
CID 3191219
1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinecarboxamide
CID 16188372
N-[(1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methyl]acetamide
CID 16189185
3-pyrazol-1-yl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide
CID 45815352
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-pyrazol-1-ylpropanamide
CID 45818631
N-(1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-pyrrolidinyl)acetamide
CID 70745683
2-((4-fluorophenyl)thio)-N-((1-methyl-5-(thiophen-2-yl)-1H-pyrazol-3-yl)methyl)acetamide
CID 71797412
1-(thiophen-2-yl)-N-{2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}cyclopentane-1-carboxamide
CID 71808035
2-(4-fluorophenyl)-N-(2-(3-(thiophen-2-yl)-1H-pyrazol-1-yl)ethyl)acetamide
CID 71808114

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)-5-oxo-N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-fluorophenyl)-5-oxo-N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide (CID 97417284) is (3S)-1-(4-fluorophenyl)-5-oxo-N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)-5-oxo-N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-fluorophenyl)-5-oxo-N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide is O=C(NCCn1ccc(-c2cccs2)n1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1.
What is the InChIKey of (3S)-1-(4-fluorophenyl)-5-oxo-N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is CTDYGJBQDDOUNL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c21-15-3-5-16(6-4-15)25-13-14(12-19(25)26)20(27)22-8-10-24-9-7-17(23-24)18-2-1-11-28-18/h1-7,9,11,14H,8,10,12-13H2,(H,22,27)/t14-/m0/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)-5-oxo-N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide?
(3S)-1-(4-fluorophenyl)-5-oxo-N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorophenyl)-5-oxo-N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 97417284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).