7-[2-(2,6-dimethylmorpholin-4-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

C35H43F3N6O5S — CID 170006892

IUPAC7-[2-(2,6-dimethylmorpholin-4-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
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2cnc(N3CC(C)OC(C)C3)nc2)c2c(c1C)OC(C)(C1CCN(CC(F)(F)F)CC1)O2
InChIInChI=1S/C35H43F3N6O5S/c1-19-11-28(50-6)27(32(46)42-19)15-39-31(45)25-12-26(23-13-40-33(41-14-23)44-16-20(2)47-21(3)17-44)30-29(22(25)4)48-34(5,49-30)24-7-9-43(10-8-24)18-35(36,37)38/h11-14,20-21,24H,7-10,15-18H2,1-6H3,(H,39,45)(H,42,46)
InChIKeyRREXVMMVUMGIGS-UHFFFAOYSA-N
MW716.83 g/mol
LogP5.48
Rot. Bonds8

About 7-[2-(2,6-dimethylmorpholin-4-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

7-[2-(2,6-dimethylmorpholin-4-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 170006892) has the molecular formula C35H43F3N6O5S and a molecular weight of 716.83 g/mol. Its IUPAC name is 7-[2-(2,6-dimethylmorpholin-4-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 Name7-[2-(2,6-dimethylmorpholin-4-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 CID170006892
Molecular FormulaC35H43F3N6O5S
Molecular Weight716.83 g/mol
Exact Mass716.30
IUPAC Name7-[2-(2,6-dimethylmorpholin-4-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
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2cnc(N3CC(C)OC(C)C3)nc2)c2c(c1C)OC(C)(C1CCN(CC(F)(F)F)CC1)O2
InChIInChI=1S/C35H43F3N6O5S/c1-19-11-28(50-6)27(32(46)42-19)15-39-31(45)25-12-26(23-13-40-33(41-14-23)44-16-20(2)47-21(3)17-44)30-29(22(25)4)48-34(5,49-30)24-7-9-43(10-8-24)18-35(36,37)38/h11-14,20-21,24H,7-10,15-18H2,1-6H3,(H,39,45)(H,42,46)
InChIKeyRREXVMMVUMGIGS-UHFFFAOYSA-N
XLogP5.48
TPSA121.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.83
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[2-(2,6-dimethylmorpholin-4-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,6-dimethylmorpholin-4-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 7-[2-(2,6-dimethylmorpholin-4-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 170006892) is 7-[2-(2,6-dimethylmorpholin-4-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 7-[2-(2,6-dimethylmorpholin-4-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 7-[2-(2,6-dimethylmorpholin-4-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 CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2cnc(N3CC(C)OC(C)C3)nc2)c2c(c1C)OC(C)(C1CCN(CC(F)(F)F)CC1)O2.
What is the InChIKey of 7-[2-(2,6-dimethylmorpholin-4-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 RREXVMMVUMGIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N6O5S/c1-19-11-28(50-6)27(32(46)42-19)15-39-31(45)25-12-26(23-13-40-33(41-14-23)44-16-20(2)47-21(3)17-44)30-29(22(25)4)48-34(5,49-30)24-7-9-43(10-8-24)18-35(36,37)38/h11-14,20-21,24H,7-10,15-18H2,1-6H3,(H,39,45)(H,42,46).
What are the key properties of 7-[2-(2,6-dimethylmorpholin-4-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?
7-[2-(2,6-dimethylmorpholin-4-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 716.83 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,6-dimethylmorpholin-4-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 170006892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).