2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-4-[(1-hydroxycyclopropyl)methylsulfonylamino]benzamide

C29H37F2N5O4S — CID 175946612

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-4-[(1-hydroxycyclopropyl)methylsulfonylamino]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-4-[(1-hydroxycyclopropyl)methylsulfonylamino]benzamide (PubChem CID 175946612) has the molecular formula C29H37F2N5O4S and a molecular weight of 589.71 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-4-[(1-hydroxycyclopropyl)methylsulfonylamino]benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-4-[(1-hydroxycyclopropyl)methylsulfonylamino]benzamide
• PubChem CID: 175946612
• Molecular Formula: C29H37F2N5O4S
• Molecular Weight: 589.71 g/mol
• Exact Mass: 589.25
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-4-[(1-hydroxycyclopropyl)methylsulfonylamino]benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CC3(O)CC3)cc2N2CCC3(CC2)CC3)cc(N2CCC(F)(F)CC2)n1
• InChI: InChI=1S/C29H37F2N5O4S/c1-20-16-22(18-25(32-20)36-14-10-29(30,31)11-15-36)33-26(37)23-3-2-21(34-41(39,40)19-28(38)6-7-28)17-24(23)35-12-8-27(4-5-27)9-13-35/h2-3,16-18,34,38H,4-15,19H2,1H3,(H,32,33,37)
• InChIKey: VVKOEAUXHDUEOJ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 114.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.71
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-4-[(1-hydroxycyclopropyl)methylsulfonylamino]benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-4-[(1-hydroxycyclopropyl)methylsulfonylamino]benzamide (CID 175946612) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-4-[(1-hydroxycyclopropyl)methylsulfonylamino]benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-4-[(1-hydroxycyclopropyl)methylsulfonylamino]benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-4-[(1-hydroxycyclopropyl)methylsulfonylamino]benzamide is Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CC3(O)CC3)cc2N2CCC3(CC2)CC3)cc(N2CCC(F)(F)CC2)n1.

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

The InChIKey is VVKOEAUXHDUEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N5O4S/c1-20-16-22(18-25(32-20)36-14-10-29(30,31)11-15-36)33-26(37)23-3-2-21(34-41(39,40)19-28(38)6-7-28)17-24(23)35-12-8-27(4-5-27)9-13-35/h2-3,16-18,34,38H,4-15,19H2,1H3,(H,32,33,37).

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-4-[(1-hydroxycyclopropyl)methylsulfonylamino]benzamide has a molecular weight of 589.71 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-4-[(1-hydroxycyclopropyl)methylsulfonylamino]benzamide is sourced from PubChem (CID 175946612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).