2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfinamoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide

C24H29F3N4O4S — CID 167009546

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfinamoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfinamoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide (PubChem CID 167009546) has the molecular formula C24H29F3N4O4S and a molecular weight of 526.58 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfinamoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfinamoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide
• PubChem CID: 167009546
• Molecular Formula: C24H29F3N4O4S
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.19
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfinamoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide
• SMILES: O=C(Nc1cccc(OCCC(F)(F)F)n1)c1ccc(S(=O)NCCO)cc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C24H29F3N4O4S/c25-24(26,27)10-15-35-21-3-1-2-20(29-21)30-22(33)18-5-4-17(36(34)28-11-14-32)16-19(18)31-12-8-23(6-7-23)9-13-31/h1-5,16,28,32H,6-15H2,(H,29,30,33)
• InChIKey: QNIMESNMPKLVKR-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfinamoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfinamoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide (CID 167009546) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfinamoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfinamoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfinamoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide is O=C(Nc1cccc(OCCC(F)(F)F)n1)c1ccc(S(=O)NCCO)cc1N1CCC2(CC1)CC2.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfinamoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide?

The InChIKey is QNIMESNMPKLVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O4S/c25-24(26,27)10-15-35-21-3-1-2-20(29-21)30-22(33)18-5-4-17(36(34)28-11-14-32)16-19(18)31-12-8-23(6-7-23)9-13-31/h1-5,16,28,32H,6-15H2,(H,29,30,33).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfinamoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfinamoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide has a molecular weight of 526.58 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 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-(2-hydroxyethylsulfinamoyl)-N-[6-(3,3,3-trifluoropropoxy)-2-pyridinyl]benzamide is sourced from PubChem (CID 167009546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).