N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C31H37F3N6O4S — CID 58506314

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58506314) has the molecular formula C31H37F3N6O4S and a molecular weight of 646.74 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 58506314
• Molecular Formula: C31H37F3N6O4S
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.25
• IUPAC Name: N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: COc1cc(C(=O)N[C@H]2CN3CCC2CC3)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C31H37F3N6O4S/c1-19-5-6-21(27(15-19)39(2)45(4,42)43)7-9-24-23(31(32,33)34)17-35-30(37-24)38-25-10-8-22(16-28(25)44-3)29(41)36-26-18-40-13-11-20(26)12-14-40/h5-6,8,10,15-17,20,26H,7,9,11-14,18H2,1-4H3,(H,36,41)(H,35,37,38)/t26-/m0/s1
• InChIKey: CCBNGGYEGOLJIX-SANMLTNESA-N
• XLogP: 4.56
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58506314) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)N[C@H]2CN3CCC2CC3)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.

What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is CCBNGGYEGOLJIX-SANMLTNESA-N. The full InChI is InChI=1S/C31H37F3N6O4S/c1-19-5-6-21(27(15-19)39(2)45(4,42)43)7-9-24-23(31(32,33)34)17-35-30(37-24)38-25-10-8-22(16-28(25)44-3)29(41)36-26-18-40-13-11-20(26)12-14-40/h5-6,8,10,15-17,20,26H,7,9,11-14,18H2,1-4H3,(H,36,41)(H,35,37,38)/t26-/m0/s1.

What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 646.74 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58506314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).