(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-3-one

C14H14ClF5N4O2S — CID 152517735

IUPAC(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-3-one
SMILES[2H]C([2H])(OC)c1nn2c(CN3CC(=O)[C@H](CC(F)(F)Cl)C3)c(C(F)(F)F)nc2s1
InChIInChI=1S/C14H14ClF5N4O2S/c1-26-6-10-22-24-8(11(14(18,19)20)21-12(24)27-10)4-23-3-7(9(25)5-23)2-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1/i6D2
InChIKeyYGWKJVHCVQLQTC-AFBSGRQASA-N
MW434.81 g/mol
LogP3.18
Rot. Bonds6

About (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-3-one

(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-3-one (PubChem CID 152517735) has the molecular formula C14H14ClF5N4O2S and a molecular weight of 434.81 g/mol. Its IUPAC name is (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-3-one.

Molecular Properties

Compound Name(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-3-one
PubChem CID152517735
Molecular FormulaC14H14ClF5N4O2S
Molecular Weight434.81 g/mol
Exact Mass434.06
IUPAC Name(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-3-one
SMILES[2H]C([2H])(OC)c1nn2c(CN3CC(=O)[C@H](CC(F)(F)Cl)C3)c(C(F)(F)F)nc2s1
InChIInChI=1S/C14H14ClF5N4O2S/c1-26-6-10-22-24-8(11(14(18,19)20)21-12(24)27-10)4-23-3-7(9(25)5-23)2-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1/i6D2
InChIKeyYGWKJVHCVQLQTC-AFBSGRQASA-N
XLogP3.18
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.81
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-3-one?
The IUPAC name of (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-3-one (CID 152517735) is (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-3-one.
What is the SMILES notation for (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-3-one?
The canonical SMILES for (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-3-one is [2H]C([2H])(OC)c1nn2c(CN3CC(=O)[C@H](CC(F)(F)Cl)C3)c(C(F)(F)F)nc2s1.
What is the InChIKey of (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-3-one?
The InChIKey is YGWKJVHCVQLQTC-AFBSGRQASA-N. The full InChI is InChI=1S/C14H14ClF5N4O2S/c1-26-6-10-22-24-8(11(14(18,19)20)21-12(24)27-10)4-23-3-7(9(25)5-23)2-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1/i6D2.
What are the key properties of (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-3-one?
(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-3-one has a molecular weight of 434.81 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-3-one is sourced from PubChem (CID 152517735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).