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

C26H29F2N5O4S — CID 123531218

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

(4R)-4-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol (PubChem CID 123531218) 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-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[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-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol
• PubChem CID: 123531218
• Molecular Formula: C26H29F2N5O4S
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.19
• IUPAC Name: (4R)-4-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol
• SMILES: Cc1ccc(S(=O)(=O)c2c(F)cnc3[nH]cc(-c4ncc(F)c(N[C@H](CC(O)CO)C(C)(C)C)n4)c23)cc1
• InChI: InChI=1S/C26H29F2N5O4S/c1-14-5-7-16(8-6-14)38(36,37)22-18(27)11-31-25-21(22)17(10-29-25)23-30-12-19(28)24(33-23)32-20(26(2,3)4)9-15(35)13-34/h5-8,10-12,15,20,34-35H,9,13H2,1-4H3,(H,29,31)(H,30,32,33)/t15?,20-/m1/s1
• InChIKey: RSVXKMCFDDLTKN-YQYDADCPSA-N
• XLogP: 4.01
• TPSA: 141.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[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-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol (CID 123531218) is (4R)-4-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[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-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[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-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol is Cc1ccc(S(=O)(=O)c2c(F)cnc3[nH]cc(-c4ncc(F)c(N[C@H](CC(O)CO)C(C)(C)C)n4)c23)cc1.

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

The InChIKey is RSVXKMCFDDLTKN-YQYDADCPSA-N. The full InChI is InChI=1S/C26H29F2N5O4S/c1-14-5-7-16(8-6-14)38(36,37)22-18(27)11-31-25-21(22)17(10-29-25)23-30-12-19(28)24(33-23)32-20(26(2,3)4)9-15(35)13-34/h5-8,10-12,15,20,34-35H,9,13H2,1-4H3,(H,29,31)(H,30,32,33)/t15?,20-/m1/s1.

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

(4R)-4-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[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 4.01, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexane-1,2-diol is sourced from PubChem (CID 123531218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).