2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one

C20H19F3N4O2S — CID 159531323

IUPAC2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
SMILESC[C@@H](CC(=O)[C@H]1CCCN1c1nc2c(=O)[nH]c(C(F)(F)F)nc2s1)c1ccccc1
InChIInChI=1S/C20H19F3N4O2S/c1-11(12-6-3-2-4-7-12)10-14(28)13-8-5-9-27(13)19-24-15-16(29)25-18(20(21,22)23)26-17(15)30-19/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,25,26,29)/t11-,13+/m0/s1
InChIKeyMDANJHPHMHWMGM-WCQYABFASA-N
MW436.46 g/mol
LogP4.13
Rot. Bonds5

About 2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one

2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one (PubChem CID 159531323) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
PubChem CID159531323
Molecular FormulaC20H19F3N4O2S
Molecular Weight436.46 g/mol
Exact Mass436.12
IUPAC Name2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
SMILESC[C@@H](CC(=O)[C@H]1CCCN1c1nc2c(=O)[nH]c(C(F)(F)F)nc2s1)c1ccccc1
InChIInChI=1S/C20H19F3N4O2S/c1-11(12-6-3-2-4-7-12)10-14(28)13-8-5-9-27(13)19-24-15-16(29)25-18(20(21,22)23)26-17(15)30-19/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,25,26,29)/t11-,13+/m0/s1
InChIKeyMDANJHPHMHWMGM-WCQYABFASA-N
XLogP4.13
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The IUPAC name of 2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one (CID 159531323) is 2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The canonical SMILES for 2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one is C[C@@H](CC(=O)[C@H]1CCCN1c1nc2c(=O)[nH]c(C(F)(F)F)nc2s1)c1ccccc1.
What is the InChIKey of 2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The InChIKey is MDANJHPHMHWMGM-WCQYABFASA-N. The full InChI is InChI=1S/C20H19F3N4O2S/c1-11(12-6-3-2-4-7-12)10-14(28)13-8-5-9-27(13)19-24-15-16(29)25-18(20(21,22)23)26-17(15)30-19/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,25,26,29)/t11-,13+/m0/s1.
What are the key properties of 2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one has a molecular weight of 436.46 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one is sourced from PubChem (CID 159531323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).