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

C67H66Cl3F3N16O9S — CID 158063064

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

[(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;2-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;methane (PubChem CID 158063064) has the molecular formula C67H66Cl3F3N16O9S and a molecular weight of 1434.79 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;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;2-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;methane.

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;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;2-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;methane
• PubChem CID: 158063064
• Molecular Formula: C67H66Cl3F3N16O9S
• Molecular Weight: 1434.79 g/mol
• Exact Mass: 1432.39
• 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;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;2-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;methane
• SMILES: C.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@H](CO)C4)n3)c3cc(Cl)cnc32)cc1.O=c1[nH]c(=O)n([C@@H]2CCC[C@H](Cc3nc(-c4c[nH]c5ncc(Cl)cc45)ncc3F)C2)o1.O=c1[nH]c(=O)n([C@H]2CCC[C@H](Cc3nc(-c4c[nH]c5ncc(Cl)cc45)ncc3F)C2)o1
• InChI: InChI=1S/C26H26ClFN4O3S.2C20H18ClFN6O3.CH4/c1-16-5-7-20(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;2*21-11-6-13-14(8-24-17(13)23-7-11)18-25-9-15(22)16(26-18)5-10-2-1-3-12(4-10)28-19(29)27-20(30)31-28;/h5-8,11-14,17-18,33H,2-4,9-10,15H2,1H3;2*6-10,12H,1-5H2,(H,23,24)(H,27,29,30);1H4/t17-,18-;10-,12+;10-,12-;/m000./s1
• InChIKey: FKWQECQABJWQGZ-QEXRLWTRSA-N
• XLogP: 12.27
• TPSA: 342.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1434.79
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;2-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;methane?

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;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;2-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;methane (CID 158063064) is [(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;2-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;methane.

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;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;2-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;methane?

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;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;2-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;methane is C.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@H](CO)C4)n3)c3cc(Cl)cnc32)cc1.O=c1[nH]c(=O)n([C@@H]2CCC[C@H](Cc3nc(-c4c[nH]c5ncc(Cl)cc45)ncc3F)C2)o1.O=c1[nH]c(=O)n([C@H]2CCC[C@H](Cc3nc(-c4c[nH]c5ncc(Cl)cc45)ncc3F)C2)o1.

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;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;2-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;methane?

The InChIKey is FKWQECQABJWQGZ-QEXRLWTRSA-N. The full InChI is InChI=1S/C26H26ClFN4O3S.2C20H18ClFN6O3.CH4/c1-16-5-7-20(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;2*21-11-6-13-14(8-24-17(13)23-7-11)18-25-9-15(22)16(26-18)5-10-2-1-3-12(4-10)28-19(29)27-20(30)31-28;/h5-8,11-14,17-18,33H,2-4,9-10,15H2,1H3;2*6-10,12H,1-5H2,(H,23,24)(H,27,29,30);1H4/t17-,18-;10-,12+;10-,12-;/m000./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;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;2-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;methane?

[(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]methanol;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;2-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;methane has a molecular weight of 1434.79 g/mol, XLogP of 12.27, 14 rotatable bonds, 5 hydrogen bond donors, and 21 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;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;2-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-1,2,4-oxadiazolidine-3,5-dione;methane is sourced from PubChem (CID 158063064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).