7-(3,3-difluorocyclobutyl)-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

C32H41F2N3O5S — CID 166743951

About 7-(3,3-difluorocyclobutyl)-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

7-(3,3-difluorocyclobutyl)-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 166743951) has the molecular formula C32H41F2N3O5S and a molecular weight of 617.76 g/mol. Its IUPAC name is 7-(3,3-difluorocyclobutyl)-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 7-(3,3-difluorocyclobutyl)-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 166743951
• Molecular Formula: C32H41F2N3O5S
• Molecular Weight: 617.76 g/mol
• Exact Mass: 617.27
• IUPAC Name: 7-(3,3-difluorocyclobutyl)-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: COC1CN(C2CCC(C3(C)Oc4c(C5CC(F)(F)C5)cc(C(=O)NCc5c(SC)cc(C)[nH]c5=O)c(C)c4O3)CC2)C1
• InChI: InChI=1S/C32H41F2N3O5S/c1-17-10-26(43-5)25(30(39)36-17)14-35-29(38)23-11-24(19-12-32(33,34)13-19)28-27(18(23)2)41-31(3,42-28)20-6-8-21(9-7-20)37-15-22(16-37)40-4/h10-11,19-22H,6-9,12-16H2,1-5H3,(H,35,38)(H,36,39)
• InChIKey: SBTDDIYEFHFYAO-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.76
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(3,3-difluorocyclobutyl)-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of 7-(3,3-difluorocyclobutyl)-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 166743951) is 7-(3,3-difluorocyclobutyl)-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for 7-(3,3-difluorocyclobutyl)-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for 7-(3,3-difluorocyclobutyl)-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is COC1CN(C2CCC(C3(C)Oc4c(C5CC(F)(F)C5)cc(C(=O)NCc5c(SC)cc(C)[nH]c5=O)c(C)c4O3)CC2)C1.

What is the InChIKey of 7-(3,3-difluorocyclobutyl)-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is SBTDDIYEFHFYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F2N3O5S/c1-17-10-26(43-5)25(30(39)36-17)14-35-29(38)23-11-24(19-12-32(33,34)13-19)28-27(18(23)2)41-31(3,42-28)20-6-8-21(9-7-20)37-15-22(16-37)40-4/h10-11,19-22H,6-9,12-16H2,1-5H3,(H,35,38)(H,36,39).

What are the key properties of 7-(3,3-difluorocyclobutyl)-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

7-(3,3-difluorocyclobutyl)-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 617.76 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,3-difluorocyclobutyl)-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 166743951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).