(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-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol

C45H46F10N10O4S — CID 158674715

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-1H-pyrrolo[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;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol (PubChem CID 158674715) has the molecular formula C45H46F10N10O4S and a molecular weight of 1012.98 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;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[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;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol
• PubChem CID: 158674715
• Molecular Formula: C45H46F10N10O4S
• Molecular Weight: 1012.98 g/mol
• Exact Mass: 1012.33
• 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;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol
• SMILES: CC(C)(C)[C@@H](CC(O)C(F)(F)F)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.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.C19H20F5N5O/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;1-18(2,3)13(5-14(30)19(22,23)24)28-17-12(21)8-27-16(29-17)11-7-26-15-10(11)4-9(20)6-25-15/h5-9,11-13,20-21,37H,10H2,1-4H3,(H,32,34,35);4,6-8,13-14,30H,5H2,1-3H3,(H,25,26)(H,27,28,29)/t20-,21?;13-,14?/m11/s1
• InChIKey: IEJHFNHACCWFPV-IPWAGPMFSA-N
• XLogP: 9.89
• TPSA: 196.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.98
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[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;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol (CID 158674715) 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;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[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;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[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;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol is CC(C)(C)[C@@H](CC(O)C(F)(F)F)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.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;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol?

The InChIKey is IEJHFNHACCWFPV-IPWAGPMFSA-N. The full InChI is InChI=1S/C26H26F5N5O3S.C19H20F5N5O/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;1-18(2,3)13(5-14(30)19(22,23)24)28-17-12(21)8-27-16(29-17)11-7-26-15-10(11)4-9(20)6-25-15/h5-9,11-13,20-21,37H,10H2,1-4H3,(H,32,34,35);4,6-8,13-14,30H,5H2,1-3H3,(H,25,26)(H,27,28,29)/t20-,21?;13-,14?/m11/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-1H-pyrrolo[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;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol has a molecular weight of 1012.98 g/mol, XLogP of 9.89, 12 rotatable bonds, 5 hydrogen bond donors, and 13 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;(4R)-1,1,1-trifluoro-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-ol is sourced from PubChem (CID 158674715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).