(2R)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-7-[2-[ethyl(methyl)amino]pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

C32H40F2N6O4S — CID 168986063

About (2R)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-7-[2-[ethyl(methyl)amino]pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

(2R)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-7-[2-[ethyl(methyl)amino]pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 168986063) has the molecular formula C32H40F2N6O4S and a molecular weight of 642.77 g/mol. Its IUPAC name is (2R)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-7-[2-[ethyl(methyl)amino]pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: (2R)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-7-[2-[ethyl(methyl)amino]pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 168986063
• Molecular Formula: C32H40F2N6O4S
• Molecular Weight: 642.77 g/mol
• Exact Mass: 642.28
• IUPAC Name: (2R)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-7-[2-[ethyl(methyl)amino]pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CCN(C)c1ncc(-c2cc(C(=O)NCc3c(SC)cc(C)[nH]c3=O)c(C)c3c2O[C@](C)(C2CCN(CC(F)F)CC2)O3)cn1
• InChI: InChI=1S/C32H40F2N6O4S/c1-7-39(5)31-36-14-20(15-37-31)23-13-22(29(41)35-16-24-25(45-6)12-18(2)38-30(24)42)19(3)27-28(23)44-32(4,43-27)21-8-10-40(11-9-21)17-26(33)34/h12-15,21,26H,7-11,16-17H2,1-6H3,(H,35,41)(H,38,42)/t32-/m1/s1
• InChIKey: FDLFSTDOEVGZRY-JGCGQSQUSA-N
• XLogP: 5.02
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.77
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-7-[2-[ethyl(methyl)amino]pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 168986063) is (2R)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-7-[2-[ethyl(methyl)amino]pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for (2R)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-7-[2-[ethyl(methyl)amino]pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is CCN(C)c1ncc(-c2cc(C(=O)NCc3c(SC)cc(C)[nH]c3=O)c(C)c3c2O[C@](C)(C2CCN(CC(F)F)CC2)O3)cn1.

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

The InChIKey is FDLFSTDOEVGZRY-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H40F2N6O4S/c1-7-39(5)31-36-14-20(15-37-31)23-13-22(29(41)35-16-24-25(45-6)12-18(2)38-30(24)42)19(3)27-28(23)44-32(4,43-27)21-8-10-40(11-9-21)17-26(33)34/h12-15,21,26H,7-11,16-17H2,1-6H3,(H,35,41)(H,38,42)/t32-/m1/s1.

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

(2R)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-7-[2-[ethyl(methyl)amino]pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 642.77 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-7-[2-[ethyl(methyl)amino]pyrimidin-5-yl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 168986063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).