5-chloro-2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C28H34ClF2N3O4S — CID 170063428

About 5-chloro-2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-chloro-2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 170063428) has the molecular formula C28H34ClF2N3O4S and a molecular weight of 582.11 g/mol. Its IUPAC name is 5-chloro-2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
• PubChem CID: 170063428
• Molecular Formula: C28H34ClF2N3O4S
• Molecular Weight: 582.11 g/mol
• Exact Mass: 581.19
• IUPAC Name: 5-chloro-2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)OC(C1CCC(NC3CC(F)(F)C3)CC1)CO2
• InChI: InChI=1S/C28H34ClF2N3O4S/c1-14-8-23(39-3)20(27(36)33-14)12-32-26(35)19-9-21(29)25-24(15(19)2)38-22(13-37-25)16-4-6-17(7-5-16)34-18-10-28(30,31)11-18/h8-9,16-18,22,34H,4-7,10-13H2,1-3H3,(H,32,35)(H,33,36)
• InChIKey: YDQBNPPKGKUCDH-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 92.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.11
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

The IUPAC name of 5-chloro-2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 170063428) is 5-chloro-2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

What is the SMILES notation for 5-chloro-2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

The canonical SMILES for 5-chloro-2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)OC(C1CCC(NC3CC(F)(F)C3)CC1)CO2.

What is the InChIKey of 5-chloro-2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

The InChIKey is YDQBNPPKGKUCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClF2N3O4S/c1-14-8-23(39-3)20(27(36)33-14)12-32-26(35)19-9-21(29)25-24(15(19)2)38-22(13-37-25)16-4-6-17(7-5-16)34-18-10-28(30,31)11-18/h8-9,16-18,22,34H,4-7,10-13H2,1-3H3,(H,32,35)(H,33,36).

What are the key properties of 5-chloro-2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

5-chloro-2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 582.11 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 170063428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).