7-methyl-2-[(2R)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C20H19F3N4O2S — CID 147987489

IUPAC7-methyl-2-[(2R)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(N3CCC[C@@H]3C(=O)CCc3ccc(C(F)(F)F)cc3)sc2n1
InChIInChI=1S/C20H19F3N4O2S/c1-12-11-17(29)27-18(24-12)30-19(25-27)26-10-2-3-15(26)16(28)9-6-13-4-7-14(8-5-13)20(21,22)23/h4-5,7-8,11,15H,2-3,6,9-10H2,1H3/t15-/m1/s1
InChIKeyIUKGZQWTNLXYJY-OAHLLOKOSA-N
MW436.46 g/mol
LogP3.65
Rot. Bonds5

About 7-methyl-2-[(2R)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-methyl-2-[(2R)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 147987489) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is 7-methyl-2-[(2R)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-methyl-2-[(2R)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID147987489
Molecular FormulaC20H19F3N4O2S
Molecular Weight436.46 g/mol
Exact Mass436.12
IUPAC Name7-methyl-2-[(2R)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(N3CCC[C@@H]3C(=O)CCc3ccc(C(F)(F)F)cc3)sc2n1
InChIInChI=1S/C20H19F3N4O2S/c1-12-11-17(29)27-18(24-12)30-19(25-27)26-10-2-3-15(26)16(28)9-6-13-4-7-14(8-5-13)20(21,22)23/h4-5,7-8,11,15H,2-3,6,9-10H2,1H3/t15-/m1/s1
InChIKeyIUKGZQWTNLXYJY-OAHLLOKOSA-N
XLogP3.65
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 148769601
7-methyl-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyridin-5-one
CID 159549311
7-methyl-2-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 92716589
2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 160792966
1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
CID 20893097
1-(5-oxo-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 53212749
2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-6-pyrrolidin-1-yl-5-(trifluoromethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 158775915
(2R)-N-(2,6-dimethylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
CID 92901631
7-ethyl-2-[2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133479345
6-chloro-7-propan-2-yl-2-[(2R)-2-(3-pyridin-2-ylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 159236429
5-(5-methylthiophen-2-yl)-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 157443972
2-(azepan-1-yl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18147073

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[(2R)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-methyl-2-[(2R)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 147987489) is 7-methyl-2-[(2R)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-methyl-2-[(2R)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-methyl-2-[(2R)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(N3CCC[C@@H]3C(=O)CCc3ccc(C(F)(F)F)cc3)sc2n1.
What is the InChIKey of 7-methyl-2-[(2R)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is IUKGZQWTNLXYJY-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19F3N4O2S/c1-12-11-17(29)27-18(24-12)30-19(25-27)26-10-2-3-15(26)16(28)9-6-13-4-7-14(8-5-13)20(21,22)23/h4-5,7-8,11,15H,2-3,6,9-10H2,1H3/t15-/m1/s1.
What are the key properties of 7-methyl-2-[(2R)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-methyl-2-[(2R)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 436.46 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[(2R)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 147987489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).