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

C26H29F2N5O4S — CID 71247866

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

(4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol (PubChem CID 71247866) has the molecular formula C26H29F2N5O4S and a molecular weight of 545.61 g/mol. Its IUPAC name is (4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol.

Molecular Properties

• Compound Name: (4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol
• PubChem CID: 71247866
• Molecular Formula: C26H29F2N5O4S
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.19
• IUPAC Name: (4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CC(O)CO)C(C)(C)C)n3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C26H29F2N5O4S/c1-15-5-7-18(8-6-15)38(36,37)33-13-20(19-9-16(27)11-30-25(19)33)23-29-12-21(28)24(32-23)31-22(26(2,3)4)10-17(35)14-34/h5-9,11-13,17,22,34-35H,10,14H2,1-4H3,(H,29,31,32)/t17?,22-/m1/s1
• InChIKey: WOPRMUVOIZTYHO-IVAFLUGOSA-N
• XLogP: 3.89
• TPSA: 130.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol (CID 71247866) is (4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol.

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

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

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

The InChIKey is WOPRMUVOIZTYHO-IVAFLUGOSA-N. The full InChI is InChI=1S/C26H29F2N5O4S/c1-15-5-7-18(8-6-15)38(36,37)33-13-20(19-9-16(27)11-30-25(19)33)23-29-12-21(28)24(32-23)31-22(26(2,3)4)10-17(35)14-34/h5-9,11-13,17,22,34-35H,10,14H2,1-4H3,(H,29,31,32)/t17?,22-/m1/s1.

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

(4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol has a molecular weight of 545.61 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol is sourced from PubChem (CID 71247866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).