N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C30H36F5N7O4S — CID 46203735

About N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 46203735) has the molecular formula C30H36F5N7O4S and a molecular weight of 685.72 g/mol. Its IUPAC name is N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 46203735
• Molecular Formula: C30H36F5N7O4S
• Molecular Weight: 685.72 g/mol
• Exact Mass: 685.25
• IUPAC Name: N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: COc1cc(C(=O)NC2CCN(CC(F)F)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C30H36F5N7O4S/c1-18-5-6-20(24(13-18)41(2)47(4,44)45)15-36-27-22(30(33,34)35)16-37-29(40-27)39-23-8-7-19(14-25(23)46-3)28(43)38-21-9-11-42(12-10-21)17-26(31)32/h5-8,13-14,16,21,26H,9-12,15,17H2,1-4H3,(H,38,43)(H2,36,37,39,40)
• InChIKey: USRXJTFMSWUIOE-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.72
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 46203735) is N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCN(CC(F)F)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.

What is the InChIKey of N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is USRXJTFMSWUIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F5N7O4S/c1-18-5-6-20(24(13-18)41(2)47(4,44)45)15-36-27-22(30(33,34)35)16-37-29(40-27)39-23-8-7-19(14-25(23)46-3)28(43)38-21-9-11-42(12-10-21)17-26(31)32/h5-8,13-14,16,21,26H,9-12,15,17H2,1-4H3,(H,38,43)(H2,36,37,39,40).

What are the key properties of N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 685.72 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 46203735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).