(4R)-5-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one

C21H27F2N3O3S — CID 158375405

IUPAC(4R)-5-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one
SMILESCC(=O)C[C@@H](C)COC1CC(COc2ccc3nc(N4CCC(F)(F)C4)sc3n2)C1
InChIInChI=1S/C21H27F2N3O3S/c1-13(7-14(2)27)10-28-16-8-15(9-16)11-29-18-4-3-17-19(25-18)30-20(24-17)26-6-5-21(22,23)12-26/h3-4,13,15-16H,5-12H2,1-2H3/t13-,15?,16?/m1/s1
InChIKeyGVCXKMCKLRAYRA-IUDNXUCKSA-N
MW439.53 g/mol
LogP4.33
Rot. Bonds9

About (4R)-5-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one

(4R)-5-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one (PubChem CID 158375405) has the molecular formula C21H27F2N3O3S and a molecular weight of 439.53 g/mol. Its IUPAC name is (4R)-5-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one.

Molecular Properties

Compound Name(4R)-5-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one
PubChem CID158375405
Molecular FormulaC21H27F2N3O3S
Molecular Weight439.53 g/mol
Exact Mass439.17
IUPAC Name(4R)-5-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one
SMILESCC(=O)C[C@@H](C)COC1CC(COc2ccc3nc(N4CCC(F)(F)C4)sc3n2)C1
InChIInChI=1S/C21H27F2N3O3S/c1-13(7-14(2)27)10-28-16-8-15(9-16)11-29-18-4-3-17-19(25-18)30-20(24-17)26-6-5-21(22,23)12-26/h3-4,13,15-16H,5-12H2,1-2H3/t13-,15?,16?/m1/s1
InChIKeyGVCXKMCKLRAYRA-IUDNXUCKSA-N
XLogP4.33
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4R)-5-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one?
The IUPAC name of (4R)-5-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one (CID 158375405) is (4R)-5-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one.
What is the SMILES notation for (4R)-5-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one?
The canonical SMILES for (4R)-5-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one is CC(=O)C[C@@H](C)COC1CC(COc2ccc3nc(N4CCC(F)(F)C4)sc3n2)C1.
What is the InChIKey of (4R)-5-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one?
The InChIKey is GVCXKMCKLRAYRA-IUDNXUCKSA-N. The full InChI is InChI=1S/C21H27F2N3O3S/c1-13(7-14(2)27)10-28-16-8-15(9-16)11-29-18-4-3-17-19(25-18)30-20(24-17)26-6-5-21(22,23)12-26/h3-4,13,15-16H,5-12H2,1-2H3/t13-,15?,16?/m1/s1.
What are the key properties of (4R)-5-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one?
(4R)-5-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one has a molecular weight of 439.53 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one is sourced from PubChem (CID 158375405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).