(4R)-4-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one

C18H18F2N4O2S — CID 118401370

IUPAC(4R)-4-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2csc(C(F)F)n2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C18H18F2N4O2S/c1-9(11-5-16(25)21-6-11)26-15-4-10(3-13-12(15)7-24(2)23-13)14-8-27-18(22-14)17(19)20/h3-4,7-9,11,17H,5-6H2,1-2H3,(H,21,25)/t9-,11-/m1/s1
InChIKeyHBEWFEPXRNHJJQ-MWLCHTKSSA-N
MW392.43 g/mol
LogP3.54
Rot. Bonds5

About (4R)-4-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 118401370) has the molecular formula C18H18F2N4O2S and a molecular weight of 392.43 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID118401370
Molecular FormulaC18H18F2N4O2S
Molecular Weight392.43 g/mol
Exact Mass392.11
IUPAC Name(4R)-4-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2csc(C(F)F)n2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C18H18F2N4O2S/c1-9(11-5-16(25)21-6-11)26-15-4-10(3-13-12(15)7-24(2)23-13)14-8-27-18(22-14)17(19)20/h3-4,7-9,11,17H,5-6H2,1-2H3,(H,21,25)/t9-,11-/m1/s1
InChIKeyHBEWFEPXRNHJJQ-MWLCHTKSSA-N
XLogP3.54
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US9914735, Example 41
CID 118401365
US10155751, Example 1
CID 126664227
(4R)-4-[(1R)-1-[[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 122191640
(4R)-4-[(1R)-1-[[6-(1-methylpyrazol-4-yl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]oxy]ethyl]pyrrolidin-2-one
CID 122191641
(4R)-4-[(1R)-1-[[6-(1-methylpyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy]ethyl]pyrrolidin-2-one
CID 122191642
(4R)-4-[(1R)-1-[[6-[1-(difluoromethyl)pyrazol-4-yl]-2,1-benzothiazol-4-yl]oxy]ethyl]pyrrolidin-2-one
CID 122191644
(4R)-4-[(1R)-1-[7-[1-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241957
(4R)-4-[(1R)-1-[7-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241987
US9914735, Example 40
CID 118401366
US10155751, Example 11
CID 126664229
US10155751, Example 12
CID 126664269
US10155751, Example 2
CID 126681027

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one (CID 118401370) is (4R)-4-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one is C[C@@H](Oc1cc(-c2csc(C(F)F)n2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.
What is the InChIKey of (4R)-4-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is HBEWFEPXRNHJJQ-MWLCHTKSSA-N. The full InChI is InChI=1S/C18H18F2N4O2S/c1-9(11-5-16(25)21-6-11)26-15-4-10(3-13-12(15)7-24(2)23-13)14-8-27-18(22-14)17(19)20/h3-4,7-9,11,17H,5-6H2,1-2H3,(H,21,25)/t9-,11-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 392.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[6-[2-(difluoromethyl)-1,3-thiazol-4-yl]-2-methylindazol-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 118401370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).