1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide;1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide

C50H55F4N13O5S2 — CID 158593736

About 1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide;1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide

1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide;1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 158593736) has the molecular formula C50H55F4N13O5S2 and a molecular weight of 1064.24 g/mol. Its IUPAC name is 1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide;1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: 1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide;1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 158593736
• Molecular Formula: C50H55F4N13O5S2
• Molecular Weight: 1064.24 g/mol
• Exact Mass: 1063.42
• IUPAC Name: 1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide;1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
• SMILES: [2H]C([2H])([2H])S(=O)(=O)N(C)c1ccccc1Nc1cc(Cc2cc(C)nc(C)n2)nc2c1N=C(C(F)F)C2.[2H]C([2H])([2H])S(=O)(=O)N(C)c1ccccc1Nc1cc(Cc2cc(C)nc(C)n2)nc2c1nc(C(F)F)n2C1CCCCO1
• InChI: InChI=1S/C27H31F2N7O3S.C23H24F2N6O2S/c1-16-13-18(31-17(2)30-16)14-19-15-21(33-20-9-5-6-10-22(20)35(3)40(4,37)38)24-26(32-19)36(27(34-24)25(28)29)23-11-7-8-12-39-23;1-13-9-15(27-14(2)26-13)10-16-11-18(22-19(28-16)12-20(30-22)23(24)25)29-17-7-5-6-8-21(17)31(3)34(4,32)33/h5-6,9-10,13,15,23,25H,7-8,11-12,14H2,1-4H3,(H,32,33);5-9,11,23H,10,12H2,1-4H3,(H,28,29)/i2*4D3
• InChIKey: HUTKJEWLUFIJFS-IIAZSICOSA-N
• XLogP: 9.32
• TPSA: 215.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.24
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide;1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?

The IUPAC name of 1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide;1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 158593736) is 1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide;1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.

What is the SMILES notation for 1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide;1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?

The canonical SMILES for 1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide;1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is [2H]C([2H])([2H])S(=O)(=O)N(C)c1ccccc1Nc1cc(Cc2cc(C)nc(C)n2)nc2c1N=C(C(F)F)C2.[2H]C([2H])([2H])S(=O)(=O)N(C)c1ccccc1Nc1cc(Cc2cc(C)nc(C)n2)nc2c1nc(C(F)F)n2C1CCCCO1.

What is the InChIKey of 1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide;1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?

The InChIKey is HUTKJEWLUFIJFS-IIAZSICOSA-N. The full InChI is InChI=1S/C27H31F2N7O3S.C23H24F2N6O2S/c1-16-13-18(31-17(2)30-16)14-19-15-21(33-20-9-5-6-10-22(20)35(3)40(4,37)38)24-26(32-19)36(27(34-24)25(28)29)23-11-7-8-12-39-23;1-13-9-15(27-14(2)26-13)10-16-11-18(22-19(28-16)12-20(30-22)23(24)25)29-17-7-5-6-8-21(17)31(3)34(4,32)33/h5-6,9-10,13,15,23,25H,7-8,11-12,14H2,1-4H3,(H,32,33);5-9,11,23H,10,12H2,1-4H3,(H,28,29)/i2*4D3.

What are the key properties of 1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide;1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?

1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide;1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 1064.24 g/mol, XLogP of 9.32, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide;1,1,1-trideuterio-N-[2-[[2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 158593736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).