2-[[(2R)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one

C21H20FN3O2S — CID 46959205

IUPAC2-[[(2R)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESO=C(Cc1ccccc1F)N1CCC[C@@H]1Cn1nc(-c2cccs2)ccc1=O
InChIInChI=1S/C21H20FN3O2S/c22-17-7-2-1-5-15(17)13-21(27)24-11-3-6-16(24)14-25-20(26)10-9-18(23-25)19-8-4-12-28-19/h1-2,4-5,7-10,12,16H,3,6,11,13-14H2/t16-/m1/s1
InChIKeyXSDVPROUXLKDSB-MRXNPFEDSA-N
MW397.48 g/mol
LogP3.34
Rot. Bonds5

About 2-[[(2R)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one

2-[[(2R)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 46959205) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[[(2R)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[[(2R)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID46959205
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name2-[[(2R)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESO=C(Cc1ccccc1F)N1CCC[C@@H]1Cn1nc(-c2cccs2)ccc1=O
InChIInChI=1S/C21H20FN3O2S/c22-17-7-2-1-5-15(17)13-21(27)24-11-3-6-16(24)14-25-20(26)10-9-18(23-25)19-8-4-12-28-19/h1-2,4-5,7-10,12,16H,3,6,11,13-14H2/t16-/m1/s1
InChIKeyXSDVPROUXLKDSB-MRXNPFEDSA-N
XLogP3.34
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Phenyl-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)methanone
CID 4322336
1-ethyl-4-(2-(5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)-2-oxoethyl)piperazine-2,3-dione
CID 16194799
(3,5-Diphenyl-3,4-dihydropyrazol-2-yl)-thiophen-2-ylmethanone
CID 2856480
1-[3-(4-Fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 4428090
2-[1-(4-Fluorobenzoyl)piperidin-4-YL]-6-(thiophen-3-YL)-2,3-dihydropyridazin-3-one
CID 53041194
2-[1-(3-Fluorobenzoyl)piperidin-4-YL]-6-(thiophen-3-YL)-2,3-dihydropyridazin-3-one
CID 53041195
2-[1-(2-Fluorobenzoyl)piperidin-4-YL]-6-(thiophen-3-YL)-2,3-dihydropyridazin-3-one
CID 53041199
2-[1-(2,4-Difluorobenzoyl)piperidin-4-YL]-6-(thiophen-3-YL)-2,3-dihydropyridazin-3-one
CID 53041200
2-[1-(2,5-Difluorobenzoyl)piperidin-4-YL]-6-(thiophen-3-YL)-2,3-dihydropyridazin-3-one
CID 53041201
2-[5-(4-Fluorophenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-YL]-2-oxoethyl 1-pyrrolidinecarbodithioate
CID 5270942
[3-(4-Fluorophenyl)-5-(2-thienyl)-3,4-dihydropyrazol-2-yl]-phenyl-methanone
CID 11703042
3-methyl-4-oxo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)phthalazine-1-carboxamide
CID 16390219

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[[(2R)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one (CID 46959205) is 2-[[(2R)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[[(2R)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[[(2R)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one is O=C(Cc1ccccc1F)N1CCC[C@@H]1Cn1nc(-c2cccs2)ccc1=O.
What is the InChIKey of 2-[[(2R)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is XSDVPROUXLKDSB-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c22-17-7-2-1-5-15(17)13-21(27)24-11-3-6-16(24)14-25-20(26)10-9-18(23-25)19-8-4-12-28-19/h1-2,4-5,7-10,12,16H,3,6,11,13-14H2/t16-/m1/s1.
What are the key properties of 2-[[(2R)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
2-[[(2R)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 397.48 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 46959205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).