2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3-fluoro-3-methylazetidin-1-yl)-4-methyl-2-pyridinyl]benzamide

C27H34FN5O2S — CID 167009542

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3-fluoro-3-methylazetidin-1-yl)-4-methyl-2-pyridinyl]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3-fluoro-3-methylazetidin-1-yl)-4-methyl-2-pyridinyl]benzamide (PubChem CID 167009542) has the molecular formula C27H34FN5O2S and a molecular weight of 511.67 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3-fluoro-3-methylazetidin-1-yl)-4-methyl-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3-fluoro-3-methylazetidin-1-yl)-4-methyl-2-pyridinyl]benzamide
• PubChem CID: 167009542
• Molecular Formula: C27H34FN5O2S
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.24
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3-fluoro-3-methylazetidin-1-yl)-4-methyl-2-pyridinyl]benzamide
• SMILES: [H]N=S(=O)(c1ccc(C(=O)Nc2cc(C)cc(N3CC(C)(F)C3)n2)c(N2CCC3(CC2)CC3)c1)C1CC1
• InChI: InChI=1S/C27H34FN5O2S/c1-18-13-23(30-24(14-18)33-16-26(2,28)17-33)31-25(34)21-6-5-20(36(29,35)19-3-4-19)15-22(21)32-11-9-27(7-8-27)10-12-32/h5-6,13-15,19,29H,3-4,7-12,16-17H2,1-2H3,(H,30,31,34)
• InChIKey: LOXQZGLLBOUDIJ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 89.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3-fluoro-3-methylazetidin-1-yl)-4-methyl-2-pyridinyl]benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3-fluoro-3-methylazetidin-1-yl)-4-methyl-2-pyridinyl]benzamide (CID 167009542) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3-fluoro-3-methylazetidin-1-yl)-4-methyl-2-pyridinyl]benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3-fluoro-3-methylazetidin-1-yl)-4-methyl-2-pyridinyl]benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3-fluoro-3-methylazetidin-1-yl)-4-methyl-2-pyridinyl]benzamide is [H]N=S(=O)(c1ccc(C(=O)Nc2cc(C)cc(N3CC(C)(F)C3)n2)c(N2CCC3(CC2)CC3)c1)C1CC1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3-fluoro-3-methylazetidin-1-yl)-4-methyl-2-pyridinyl]benzamide?

The InChIKey is LOXQZGLLBOUDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O2S/c1-18-13-23(30-24(14-18)33-16-26(2,28)17-33)31-25(34)21-6-5-20(36(29,35)19-3-4-19)15-22(21)32-11-9-27(7-8-27)10-12-32/h5-6,13-15,19,29H,3-4,7-12,16-17H2,1-2H3,(H,30,31,34).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3-fluoro-3-methylazetidin-1-yl)-4-methyl-2-pyridinyl]benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3-fluoro-3-methylazetidin-1-yl)-4-methyl-2-pyridinyl]benzamide has a molecular weight of 511.67 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-(cyclopropylsulfonimidoyl)-N-[6-(3-fluoro-3-methylazetidin-1-yl)-4-methyl-2-pyridinyl]benzamide is sourced from PubChem (CID 167009542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).