(5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one

C26H26F3N5O3S — CID 159276427

About (5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one

(5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one (PubChem CID 159276427) has the molecular formula C26H26F3N5O3S and a molecular weight of 545.59 g/mol. Its IUPAC name is (5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one.

Molecular Properties

• Compound Name: (5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one
• PubChem CID: 159276427
• Molecular Formula: C26H26F3N5O3S
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.17
• IUPAC Name: (5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one
• SMILES: CC[C@@](C)(Nc1ccnc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncccc23)n1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C26H26F3N5O3S/c1-4-25(3,21(35)11-13-26(27,28)29)33-22-12-15-30-23(32-22)20-16-34(24-19(20)6-5-14-31-24)38(36,37)18-9-7-17(2)8-10-18/h5-10,12,14-16H,4,11,13H2,1-3H3,(H,30,32,33)/t25-/m1/s1
• InChIKey: TVPKRQKEFCZQRV-RUZDIDTESA-N
• XLogP: 5.53
• TPSA: 106.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one?

The IUPAC name of (5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one (CID 159276427) is (5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one.

What is the SMILES notation for (5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one?

The canonical SMILES for (5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one is CC[C@@](C)(Nc1ccnc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncccc23)n1)C(=O)CCC(F)(F)F.

What is the InChIKey of (5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one?

The InChIKey is TVPKRQKEFCZQRV-RUZDIDTESA-N. The full InChI is InChI=1S/C26H26F3N5O3S/c1-4-25(3,21(35)11-13-26(27,28)29)33-22-12-15-30-23(32-22)20-16-34(24-19(20)6-5-14-31-24)38(36,37)18-9-7-17(2)8-10-18/h5-10,12,14-16H,4,11,13H2,1-3H3,(H,30,32,33)/t25-/m1/s1.

What are the key properties of (5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one?

(5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one has a molecular weight of 545.59 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one is sourced from PubChem (CID 159276427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).