1-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide

C23H23F3N4O4S — CID 163200656

About 1-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide

1-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide (PubChem CID 163200656) has the molecular formula C23H23F3N4O4S and a molecular weight of 508.52 g/mol. Its IUPAC name is 1-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide
• PubChem CID: 163200656
• Molecular Formula: C23H23F3N4O4S
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.14
• IUPAC Name: 1-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide
• SMILES: CC1(NC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2ccnc(N3CC(F)(F)C3)c2F)CS(=O)(=O)C1
• InChI: InChI=1S/C23H23F3N4O4S/c1-21(2)14-8-13(19(31)28-22(3)11-35(33,34)12-22)4-5-15(14)30(20(21)32)16-6-7-27-18(17(16)24)29-9-23(25,26)10-29/h4-8H,9-12H2,1-3H3,(H,28,31)
• InChIKey: IKGPHZNPTYZPNV-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide?

The IUPAC name of 1-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide (CID 163200656) is 1-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide.

What is the SMILES notation for 1-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide?

The canonical SMILES for 1-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide is CC1(NC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2ccnc(N3CC(F)(F)C3)c2F)CS(=O)(=O)C1.

What is the InChIKey of 1-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide?

The InChIKey is IKGPHZNPTYZPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4S/c1-21(2)14-8-13(19(31)28-22(3)11-35(33,34)12-22)4-5-15(14)30(20(21)32)16-6-7-27-18(17(16)24)29-9-23(25,26)10-29/h4-8H,9-12H2,1-3H3,(H,28,31).

What are the key properties of 1-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide?

1-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide has a molecular weight of 508.52 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,3-difluoroazetidin-1-yl)-3-fluoro-4-pyridinyl]-3,3-dimethyl-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxoindole-5-carboxamide is sourced from PubChem (CID 163200656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).