N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide

C27H34F2N4O5S — CID 170791648

About N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide

N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide (PubChem CID 170791648) has the molecular formula C27H34F2N4O5S and a molecular weight of 564.66 g/mol. Its IUPAC name is N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide.

Molecular Properties

• Compound Name: N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide
• PubChem CID: 170791648
• Molecular Formula: C27H34F2N4O5S
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.22
• IUPAC Name: N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide
• SMILES: CC12CCN(c3cc(NS(=O)(=O)CCO)ccc3C(=O)Nc3cccn(C4CCC(F)(F)CC4)c3=O)CC1C2
• InChI: InChI=1S/C27H34F2N4O5S/c1-26-10-12-32(17-18(26)16-26)23-15-19(31-39(37,38)14-13-34)4-5-21(23)24(35)30-22-3-2-11-33(25(22)36)20-6-8-27(28,29)9-7-20/h2-5,11,15,18,20,31,34H,6-10,12-14,16-17H2,1H3,(H,30,35)
• InChIKey: BVIQQSHOSLOPTE-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 120.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide?

The IUPAC name of N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide (CID 170791648) is N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide.

What is the SMILES notation for N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide?

The canonical SMILES for N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide is CC12CCN(c3cc(NS(=O)(=O)CCO)ccc3C(=O)Nc3cccn(C4CCC(F)(F)CC4)c3=O)CC1C2.

What is the InChIKey of N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide?

The InChIKey is BVIQQSHOSLOPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N4O5S/c1-26-10-12-32(17-18(26)16-26)23-15-19(31-39(37,38)14-13-34)4-5-21(23)24(35)30-22-3-2-11-33(25(22)36)20-6-8-27(28,29)9-7-20/h2-5,11,15,18,20,31,34H,6-10,12-14,16-17H2,1H3,(H,30,35).

What are the key properties of N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide?

N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide has a molecular weight of 564.66 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide is sourced from PubChem (CID 170791648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).