2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide

C28H35F2N5O3S — CID 154957820

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide (PubChem CID 154957820) has the molecular formula C28H35F2N5O3S and a molecular weight of 559.68 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
• PubChem CID: 154957820
• Molecular Formula: C28H35F2N5O3S
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.24
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
• SMILES: CC1(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(N4CCCC(F)(F)C4)n3)c(N3CCC4(CC3)CC4)c2)CC1
• InChI: InChI=1S/C28H35F2N5O3S/c1-26(9-10-26)39(37,38)33-20-6-7-21(22(18-20)34-16-13-27(11-12-27)14-17-34)25(36)32-23-4-2-5-24(31-23)35-15-3-8-28(29,30)19-35/h2,4-7,18,33H,3,8-17,19H2,1H3,(H,31,32,36)
• InChIKey: IIIRQVOYUMPJEI-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	5.24
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-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide (CID 154957820) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropiperidin-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-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide is CC1(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(N4CCCC(F)(F)C4)n3)c(N3CCC4(CC3)CC4)c2)CC1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide?

The InChIKey is IIIRQVOYUMPJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N5O3S/c1-26(9-10-26)39(37,38)33-20-6-7-21(22(18-20)34-16-13-27(11-12-27)14-17-34)25(36)32-23-4-2-5-24(31-23)35-15-3-8-28(29,30)19-35/h2,4-7,18,33H,3,8-17,19H2,1H3,(H,31,32,36).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide has a molecular weight of 559.68 g/mol, XLogP of 5.24, 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-(3,3-difluoropiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide is sourced from PubChem (CID 154957820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).