3-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol;(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;3-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol

C74H79Cl3F3N15O11S2 — CID 157271925

About 3-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol;(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;3-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol

3-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol;(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;3-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol (PubChem CID 157271925) has the molecular formula C74H79Cl3F3N15O11S2 and a molecular weight of 1582.03 g/mol. Its IUPAC name is 3-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol;(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;3-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol;(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;3-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol
• PubChem CID: 157271925
• Molecular Formula: C74H79Cl3F3N15O11S2
• Molecular Weight: 1582.03 g/mol
• Exact Mass: 1579.45
• IUPAC Name: 3-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol;(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;3-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol
• SMILES: C=CC[C@@]1(O)CCCC(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCC[C@](O)(CC(O)CO)C4)n3)c3cc(Cl)cnc32)cc1.OCC(O)C[C@@]1(O)CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
• InChI: InChI=1S/C27H29ClFN5O5S.C27H27ClFN5O3S.C20H23ClFN5O3/c1-16-4-6-20(7-5-16)40(38,39)34-14-22(21-9-17(28)12-31-26(21)34)24-30-13-23(29)25(33-24)32-18-3-2-8-27(37,10-18)11-19(36)15-35;1-3-10-27(35)11-4-5-19(13-27)32-25-23(29)15-30-24(33-25)22-16-34(26-21(22)12-18(28)14-31-26)38(36,37)20-8-6-17(2)7-9-20;21-11-4-14-15(8-24-17(14)23-7-11)18-25-9-16(22)19(27-18)26-12-2-1-3-20(30,5-12)6-13(29)10-28/h4-7,9,12-14,18-19,35-37H,2-3,8,10-11,15H2,1H3,(H,30,32,33);3,6-9,12,14-16,19,35H,1,4-5,10-11,13H2,2H3,(H,30,32,33);4,7-9,12-13,28-30H,1-3,5-6,10H2,(H,23,24)(H,25,26,27)/t18?,19?,27-;19?,27-;12?,13?,20-/m111/s1
• InChIKey: AYQHQOOEAVGUIZ-USWJUJDTSA-N
• XLogP: 11.79
• TPSA: 387.64 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1582.03
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol;(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;3-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol?

The IUPAC name of 3-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol;(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;3-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol (CID 157271925) is 3-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol;(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;3-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol.

What is the SMILES notation for 3-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol;(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;3-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol?

The canonical SMILES for 3-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol;(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;3-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol is C=CC[C@@]1(O)CCCC(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCC[C@](O)(CC(O)CO)C4)n3)c3cc(Cl)cnc32)cc1.OCC(O)C[C@@]1(O)CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.

What is the InChIKey of 3-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol;(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;3-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol?

The InChIKey is AYQHQOOEAVGUIZ-USWJUJDTSA-N. The full InChI is InChI=1S/C27H29ClFN5O5S.C27H27ClFN5O3S.C20H23ClFN5O3/c1-16-4-6-20(7-5-16)40(38,39)34-14-22(21-9-17(28)12-31-26(21)34)24-30-13-23(29)25(33-24)32-18-3-2-8-27(37,10-18)11-19(36)15-35;1-3-10-27(35)11-4-5-19(13-27)32-25-23(29)15-30-24(33-25)22-16-34(26-21(22)12-18(28)14-31-26)38(36,37)20-8-6-17(2)7-9-20;21-11-4-14-15(8-24-17(14)23-7-11)18-25-9-16(22)19(27-18)26-12-2-1-3-20(30,5-12)6-13(29)10-28/h4-7,9,12-14,18-19,35-37H,2-3,8,10-11,15H2,1H3,(H,30,32,33);3,6-9,12,14-16,19,35H,1,4-5,10-11,13H2,2H3,(H,30,32,33);4,7-9,12-13,28-30H,1-3,5-6,10H2,(H,23,24)(H,25,26,27)/t18?,19?,27-;19?,27-;12?,13?,20-/m111/s1.

What are the key properties of 3-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol;(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;3-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol?

3-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol;(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;3-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol has a molecular weight of 1582.03 g/mol, XLogP of 11.79, 21 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol;(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;3-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol is sourced from PubChem (CID 157271925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).