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

C36H45F3N6O4S — CID 168986030

IUPAC2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-7-(2-piperidin-1-ylpyrimidin-5-yl)-1,3-benzodioxole-5-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2cnc(N3CCCCC3)nc2)c2c(c1C)OC(C)(C1CCC(N(C)CC(F)(F)F)CC1)O2
InChIInChI=1S/C36H45F3N6O4S/c1-21-15-29(50-5)28(33(47)43-21)19-40-32(46)26-16-27(23-17-41-34(42-18-23)45-13-7-6-8-14-45)31-30(22(26)2)48-35(3,49-31)24-9-11-25(12-10-24)44(4)20-36(37,38)39/h15-18,24-25H,6-14,19-20H2,1-5H3,(H,40,46)(H,43,47)
InChIKeyWQALROVQTLXKHS-UHFFFAOYSA-N
MW714.85 g/mol
LogP6.63
Rot. Bonds9

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

2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-7-(2-piperidin-1-ylpyrimidin-5-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 168986030) has the molecular formula C36H45F3N6O4S and a molecular weight of 714.85 g/mol. Its IUPAC name is 2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-7-(2-piperidin-1-ylpyrimidin-5-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-7-(2-piperidin-1-ylpyrimidin-5-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID168986030
Molecular FormulaC36H45F3N6O4S
Molecular Weight714.85 g/mol
Exact Mass714.32
IUPAC Name2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-7-(2-piperidin-1-ylpyrimidin-5-yl)-1,3-benzodioxole-5-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2cnc(N3CCCCC3)nc2)c2c(c1C)OC(C)(C1CCC(N(C)CC(F)(F)F)CC1)O2
InChIInChI=1S/C36H45F3N6O4S/c1-21-15-29(50-5)28(33(47)43-21)19-40-32(46)26-16-27(23-17-41-34(42-18-23)45-13-7-6-8-14-45)31-30(22(26)2)48-35(3,49-31)24-9-11-25(12-10-24)44(4)20-36(37,38)39/h15-18,24-25H,6-14,19-20H2,1-5H3,(H,40,46)(H,43,47)
InChIKeyWQALROVQTLXKHS-UHFFFAOYSA-N
XLogP6.63
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.85
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-7-(2-piperidin-1-ylpyrimidin-5-yl)-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-7-(2-piperidin-1-ylpyrimidin-5-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-7-(2-piperidin-1-ylpyrimidin-5-yl)-1,3-benzodioxole-5-carboxamide (CID 168986030) is 2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-7-(2-piperidin-1-ylpyrimidin-5-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-7-(2-piperidin-1-ylpyrimidin-5-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-7-(2-piperidin-1-ylpyrimidin-5-yl)-1,3-benzodioxole-5-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2cnc(N3CCCCC3)nc2)c2c(c1C)OC(C)(C1CCC(N(C)CC(F)(F)F)CC1)O2.
What is the InChIKey of 2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-7-(2-piperidin-1-ylpyrimidin-5-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is WQALROVQTLXKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F3N6O4S/c1-21-15-29(50-5)28(33(47)43-21)19-40-32(46)26-16-27(23-17-41-34(42-18-23)45-13-7-6-8-14-45)31-30(22(26)2)48-35(3,49-31)24-9-11-25(12-10-24)44(4)20-36(37,38)39/h15-18,24-25H,6-14,19-20H2,1-5H3,(H,40,46)(H,43,47).
What are the key properties of 2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-7-(2-piperidin-1-ylpyrimidin-5-yl)-1,3-benzodioxole-5-carboxamide?
2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-7-(2-piperidin-1-ylpyrimidin-5-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 714.85 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-7-(2-piperidin-1-ylpyrimidin-5-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 168986030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).