6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide

C18H23F2N3O4S — CID 161367264

IUPAC6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide
SMILESO=C(NCC1CCS(=O)(=O)C1)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C18H23F2N3O4S/c19-18(20)10-23(11-18)15-4-3-14(22-17(15)27-8-12-1-2-12)16(24)21-7-13-5-6-28(25,26)9-13/h3-4,12-13H,1-2,5-11H2,(H,21,24)
InChIKeyVPZBEHVMZTZNDG-UHFFFAOYSA-N
MW415.46 g/mol
LogP1.49
Rot. Bonds7

About 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide

6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide (PubChem CID 161367264) has the molecular formula C18H23F2N3O4S and a molecular weight of 415.46 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide
PubChem CID161367264
Molecular FormulaC18H23F2N3O4S
Molecular Weight415.46 g/mol
Exact Mass415.14
IUPAC Name6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide
SMILESO=C(NCC1CCS(=O)(=O)C1)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C18H23F2N3O4S/c19-18(20)10-23(11-18)15-4-3-14(22-17(15)27-8-12-1-2-12)16(24)21-7-13-5-6-28(25,26)9-13/h3-4,12-13H,1-2,5-11H2,(H,21,24)
InChIKeyVPZBEHVMZTZNDG-UHFFFAOYSA-N
XLogP1.49
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide?
The IUPAC name of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide (CID 161367264) is 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide is O=C(NCC1CCS(=O)(=O)C1)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1.
What is the InChIKey of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide?
The InChIKey is VPZBEHVMZTZNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O4S/c19-18(20)10-23(11-18)15-4-3-14(22-17(15)27-8-12-1-2-12)16(24)21-7-13-5-6-28(25,26)9-13/h3-4,12-13H,1-2,5-11H2,(H,21,24).
What are the key properties of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide?
6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide has a molecular weight of 415.46 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 161367264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).