[(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol;[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol

C52H52Cl2F2N8O6S2 — CID 161486731

About [(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol;[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol

[(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol;[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol (PubChem CID 161486731) has the molecular formula C52H52Cl2F2N8O6S2 and a molecular weight of 1058.07 g/mol. Its IUPAC name is [(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol;[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol.

Molecular Properties

• Compound Name: [(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol;[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol
• PubChem CID: 161486731
• Molecular Formula: C52H52Cl2F2N8O6S2
• Molecular Weight: 1058.07 g/mol
• Exact Mass: 1056.28
• IUPAC Name: [(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol;[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](CO)C4)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@H](CO)C4)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/2C26H26ClFN4O3S/c2*1-16-5-7-20(8-6-16)36(34,35)32-14-22(21-11-19(27)12-30-26(21)32)25-29-13-23(28)24(31-25)10-17-3-2-4-18(9-17)15-33/h2*5-8,11-14,17-18,33H,2-4,9-10,15H2,1H3/t17-,18+;17-,18-/m00/s1
• InChIKey: WFBKXKAFJXFBRZ-PNNHTFJHSA-N
• XLogP: 10.34
• TPSA: 195.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.07
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol;[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol?

The IUPAC name of [(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol;[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol (CID 161486731) is [(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol;[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol.

What is the SMILES notation for [(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol;[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol?

The canonical SMILES for [(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol;[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](CO)C4)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@H](CO)C4)n3)c3cc(Cl)cnc32)cc1.

What is the InChIKey of [(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol;[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol?

The InChIKey is WFBKXKAFJXFBRZ-PNNHTFJHSA-N. The full InChI is InChI=1S/2C26H26ClFN4O3S/c2*1-16-5-7-20(8-6-16)36(34,35)32-14-22(21-11-19(27)12-30-26(21)32)25-29-13-23(28)24(31-25)10-17-3-2-4-18(9-17)15-33/h2*5-8,11-14,17-18,33H,2-4,9-10,15H2,1H3/t17-,18+;17-,18-/m00/s1.

What are the key properties of [(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol;[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol?

[(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol;[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol has a molecular weight of 1058.07 g/mol, XLogP of 10.34, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol;[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol is sourced from PubChem (CID 161486731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).