ethyl 2-[3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]thietan-3-yl]acetate

C20H25F2N3O4S — CID 123311641

IUPACethyl 2-[3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]thietan-3-yl]acetate
SMILESCCOC(=O)CC1(NC(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)CSC1
InChIInChI=1S/C20H25F2N3O4S/c1-2-28-16(26)7-19(11-30-12-19)24-17(27)14-5-6-15(25-9-20(21,22)10-25)18(23-14)29-8-13-3-4-13/h5-6,13H,2-4,7-12H2,1H3,(H,24,27)
InChIKeyOHWQOXWXHMQSQS-UHFFFAOYSA-N
MW441.50 g/mol
LogP2.49
Rot. Bonds9

About ethyl 2-[3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]thietan-3-yl]acetate

ethyl 2-[3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]thietan-3-yl]acetate (PubChem CID 123311641) has the molecular formula C20H25F2N3O4S and a molecular weight of 441.50 g/mol. Its IUPAC name is ethyl 2-[3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]thietan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]thietan-3-yl]acetate
PubChem CID123311641
Molecular FormulaC20H25F2N3O4S
Molecular Weight441.50 g/mol
Exact Mass441.15
IUPAC Nameethyl 2-[3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]thietan-3-yl]acetate
SMILESCCOC(=O)CC1(NC(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)CSC1
InChIInChI=1S/C20H25F2N3O4S/c1-2-28-16(26)7-19(11-30-12-19)24-17(27)14-5-6-15(25-9-20(21,22)10-25)18(23-14)29-8-13-3-4-13/h5-6,13H,2-4,7-12H2,1H3,(H,24,27)
InChIKeyOHWQOXWXHMQSQS-UHFFFAOYSA-N
XLogP2.49
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]thietan-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]thietan-3-yl]acetate?
The IUPAC name of ethyl 2-[3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]thietan-3-yl]acetate (CID 123311641) is ethyl 2-[3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]thietan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]thietan-3-yl]acetate?
The canonical SMILES for ethyl 2-[3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]thietan-3-yl]acetate is CCOC(=O)CC1(NC(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)CSC1.
What is the InChIKey of ethyl 2-[3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]thietan-3-yl]acetate?
The InChIKey is OHWQOXWXHMQSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O4S/c1-2-28-16(26)7-19(11-30-12-19)24-17(27)14-5-6-15(25-9-20(21,22)10-25)18(23-14)29-8-13-3-4-13/h5-6,13H,2-4,7-12H2,1H3,(H,24,27).
What are the key properties of ethyl 2-[3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]thietan-3-yl]acetate?
ethyl 2-[3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]thietan-3-yl]acetate has a molecular weight of 441.50 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]thietan-3-yl]acetate is sourced from PubChem (CID 123311641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).