3-[3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]iminocyclohexyl]propane-1,2-diol

C27H27ClFN5O4S — CID 70821853

About 3-[3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]iminocyclohexyl]propane-1,2-diol

3-[3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]iminocyclohexyl]propane-1,2-diol (PubChem CID 70821853) has the molecular formula C27H27ClFN5O4S and a molecular weight of 572.06 g/mol. Its IUPAC name is 3-[3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]iminocyclohexyl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]iminocyclohexyl]propane-1,2-diol
• PubChem CID: 70821853
• Molecular Formula: C27H27ClFN5O4S
• Molecular Weight: 572.06 g/mol
• Exact Mass: 571.15
• IUPAC Name: 3-[3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]iminocyclohexyl]propane-1,2-diol
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(/N=C4/CCCC(CC(O)CO)C4)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C27H27ClFN5O4S/c1-16-5-7-21(8-6-16)39(37,38)34-14-23(22-11-18(28)12-31-27(22)34)25-30-13-24(29)26(33-25)32-19-4-2-3-17(9-19)10-20(36)15-35/h5-8,11-14,17,20,35-36H,2-4,9-10,15H2,1H3/b32-19-
• InChIKey: NXJZKYRHDVTJHS-MZFJOGFUSA-N
• XLogP: 4.84
• TPSA: 130.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.06
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]iminocyclohexyl]propane-1,2-diol?

The IUPAC name of 3-[3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]iminocyclohexyl]propane-1,2-diol (CID 70821853) is 3-[3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]iminocyclohexyl]propane-1,2-diol.

What is the SMILES notation for 3-[3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]iminocyclohexyl]propane-1,2-diol?

The canonical SMILES for 3-[3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]iminocyclohexyl]propane-1,2-diol is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(/N=C4/CCCC(CC(O)CO)C4)n3)c3cc(Cl)cnc32)cc1.

What is the InChIKey of 3-[3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]iminocyclohexyl]propane-1,2-diol?

The InChIKey is NXJZKYRHDVTJHS-MZFJOGFUSA-N. The full InChI is InChI=1S/C27H27ClFN5O4S/c1-16-5-7-21(8-6-16)39(37,38)34-14-23(22-11-18(28)12-31-27(22)34)25-30-13-24(29)26(33-25)32-19-4-2-3-17(9-19)10-20(36)15-35/h5-8,11-14,17,20,35-36H,2-4,9-10,15H2,1H3/b32-19-.

What are the key properties of 3-[3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]iminocyclohexyl]propane-1,2-diol?

3-[3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]iminocyclohexyl]propane-1,2-diol has a molecular weight of 572.06 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]iminocyclohexyl]propane-1,2-diol is sourced from PubChem (CID 70821853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).