[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamic acid

C25H24ClFN6O4S — CID 67285502

About [3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamic acid

[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamic acid (PubChem CID 67285502) has the molecular formula C25H24ClFN6O4S and a molecular weight of 559.02 g/mol. Its IUPAC name is [3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamic acid
• PubChem CID: 67285502
• Molecular Formula: C25H24ClFN6O4S
• Molecular Weight: 559.02 g/mol
• Exact Mass: 558.13
• IUPAC Name: [3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCC(NC(=O)O)C4)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C25H24ClFN6O4S/c1-14-5-7-18(8-6-14)38(36,37)33-13-20(19-9-15(26)11-29-24(19)33)22-28-12-21(27)23(32-22)30-16-3-2-4-17(10-16)31-25(34)35/h5-9,11-13,16-17,31H,2-4,10H2,1H3,(H,34,35)(H,28,30,32)
• InChIKey: WHLZAAPTJZEWFC-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 139.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.02
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamic acid?

The IUPAC name of [3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamic acid (CID 67285502) is [3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamic acid.

What is the SMILES notation for [3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamic acid?

The canonical SMILES for [3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCC(NC(=O)O)C4)n3)c3cc(Cl)cnc32)cc1.

What is the InChIKey of [3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamic acid?

The InChIKey is WHLZAAPTJZEWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O4S/c1-14-5-7-18(8-6-14)38(36,37)33-13-20(19-9-15(26)11-29-24(19)33)22-28-12-21(27)23(32-22)30-16-3-2-4-17(10-16)31-25(34)35/h5-9,11-13,16-17,31H,2-4,10H2,1H3,(H,34,35)(H,28,30,32).

What are the key properties of [3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamic acid?

[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 559.02 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 67285502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).