2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide

C28H36FN5O3S — CID 163683505

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide (PubChem CID 163683505) has the molecular formula C28H36FN5O3S and a molecular weight of 541.69 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
• PubChem CID: 163683505
• Molecular Formula: C28H36FN5O3S
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.25
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
• SMILES: CC1(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(N4CCC(F)CC4)n3)c(N3CCC4(CC3)CC4)c2)CC1
• InChI: InChI=1S/C28H36FN5O3S/c1-27(9-10-27)38(36,37)32-21-5-6-22(23(19-21)33-17-13-28(11-12-28)14-18-33)26(35)31-24-3-2-4-25(30-24)34-15-7-20(29)8-16-34/h2-6,19-20,32H,7-18H2,1H3,(H,30,31,35)
• InChIKey: JMVKMHAIZWBPEL-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	4.95
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)-N-[6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide (CID 163683505) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide is CC1(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(N4CCC(F)CC4)n3)c(N3CCC4(CC3)CC4)c2)CC1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide?

The InChIKey is JMVKMHAIZWBPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O3S/c1-27(9-10-27)38(36,37)32-21-5-6-22(23(19-21)33-17-13-28(11-12-28)14-18-33)26(35)31-24-3-2-4-25(30-24)34-15-7-20(29)8-16-34/h2-6,19-20,32H,7-18H2,1H3,(H,30,31,35).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide has a molecular weight of 541.69 g/mol, XLogP of 4.95, 7 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)-N-[6-(4-fluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide is sourced from PubChem (CID 163683505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).