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

C28H34ClN5O4S — CID 166743892

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

7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(1-methylpyrazol-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 166743892) has the molecular formula C28H34ClN5O4S and a molecular weight of 572.13 g/mol. Its IUPAC name is 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(1-methylpyrazol-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(1-methylpyrazol-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 166743892
• Molecular Formula: C28H34ClN5O4S
• Molecular Weight: 572.13 g/mol
• Exact Mass: 571.20
• IUPAC Name: 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(1-methylpyrazol-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(Nc3cnn(C)c3)CC1)O2
• InChI: InChI=1S/C28H34ClN5O4S/c1-15-10-23(39-5)21(27(36)32-15)13-30-26(35)20-11-22(29)25-24(16(20)2)37-28(3,38-25)17-6-8-18(9-7-17)33-19-12-31-34(4)14-19/h10-12,14,17-18,33H,6-9,13H2,1-5H3,(H,30,35)(H,32,36)
• InChIKey: FZWXZJXNTYRKCS-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 110.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.13
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(1-methylpyrazol-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide (CID 166743892) is 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(1-methylpyrazol-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(1-methylpyrazol-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(Nc3cnn(C)c3)CC1)O2.

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

The InChIKey is FZWXZJXNTYRKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O4S/c1-15-10-23(39-5)21(27(36)32-15)13-30-26(35)20-11-22(29)25-24(16(20)2)37-28(3,38-25)17-6-8-18(9-7-17)33-19-12-31-34(4)14-19/h10-12,14,17-18,33H,6-9,13H2,1-5H3,(H,30,35)(H,32,36).

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

7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(1-methylpyrazol-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 572.13 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(1-methylpyrazol-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 166743892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).