(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol

C26H26F5N5O3S — CID 86714782

About (4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol

(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol (PubChem CID 86714782) has the molecular formula C26H26F5N5O3S and a molecular weight of 583.58 g/mol. Its IUPAC name is (4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol.

Molecular Properties

• Compound Name: (4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol
• PubChem CID: 86714782
• Molecular Formula: C26H26F5N5O3S
• Molecular Weight: 583.58 g/mol
• Exact Mass: 583.17
• IUPAC Name: (4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CC(O)C(F)(F)F)C(C)(C)C)n3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C26H26F5N5O3S/c1-14-5-7-16(8-6-14)40(38,39)36-13-18(17-9-15(27)11-33-24(17)36)22-32-12-19(28)23(35-22)34-20(25(2,3)4)10-21(37)26(29,30)31/h5-9,11-13,20-21,37H,10H2,1-4H3,(H,32,34,35)/t20-,21?/m1/s1
• InChIKey: PZZBRYJETGZHLN-VQCQRNETSA-N
• XLogP: 5.46
• TPSA: 110.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.58
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol (CID 86714782) is (4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol.

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

The canonical SMILES for (4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CC(O)C(F)(F)F)C(C)(C)C)n3)c3cc(F)cnc32)cc1.

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

The InChIKey is PZZBRYJETGZHLN-VQCQRNETSA-N. The full InChI is InChI=1S/C26H26F5N5O3S/c1-14-5-7-16(8-6-14)40(38,39)36-13-18(17-9-15(27)11-33-24(17)36)22-32-12-19(28)23(35-22)34-20(25(2,3)4)10-21(37)26(29,30)31/h5-9,11-13,20-21,37H,10H2,1-4H3,(H,32,34,35)/t20-,21?/m1/s1.

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

(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol has a molecular weight of 583.58 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1,1,1-trifluoro-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol is sourced from PubChem (CID 86714782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).