(2S)-7-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide

C35H44F3N7O4S — CID 168986153

About (2S)-7-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide

(2S)-7-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 168986153) has the molecular formula C35H44F3N7O4S and a molecular weight of 715.84 g/mol. Its IUPAC name is (2S)-7-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: (2S)-7-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 168986153
• Molecular Formula: C35H44F3N7O4S
• Molecular Weight: 715.84 g/mol
• Exact Mass: 715.31
• IUPAC Name: (2S)-7-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
• SMILES: CCN1CCN(c2ncc(-c3cc(C(=O)NCc4c(SC)cc(C)[nH]c4=O)c(C)c4c3O[C@@](C)(C3CCN(CC(F)(F)F)CC3)O4)cn2)CC1
• InChI: InChI=1S/C35H44F3N7O4S/c1-6-43-11-13-45(14-12-43)33-40-17-23(18-41-33)26-16-25(31(46)39-19-27-28(50-5)15-21(2)42-32(27)47)22(3)29-30(26)49-34(4,48-29)24-7-9-44(10-8-24)20-35(36,37)38/h15-18,24H,6-14,19-20H2,1-5H3,(H,39,46)(H,42,47)/t34-/m0/s1
• InChIKey: XNNDNUAHFJBKMT-UMSFTDKQSA-N
• XLogP: 5.00
• TPSA: 115.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.84
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of (2S)-7-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide (CID 168986153) is (2S)-7-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for (2S)-7-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for (2S)-7-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide is CCN1CCN(c2ncc(-c3cc(C(=O)NCc4c(SC)cc(C)[nH]c4=O)c(C)c4c3O[C@@](C)(C3CCN(CC(F)(F)F)CC3)O4)cn2)CC1.

What is the InChIKey of (2S)-7-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is XNNDNUAHFJBKMT-UMSFTDKQSA-N. The full InChI is InChI=1S/C35H44F3N7O4S/c1-6-43-11-13-45(14-12-43)33-40-17-23(18-41-33)26-16-25(31(46)39-19-27-28(50-5)15-21(2)42-32(27)47)22(3)29-30(26)49-34(4,48-29)24-7-9-44(10-8-24)20-35(36,37)38/h15-18,24H,6-14,19-20H2,1-5H3,(H,39,46)(H,42,47)/t34-/m0/s1.

What are the key properties of (2S)-7-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?

(2S)-7-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 715.84 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 168986153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).