oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate

C27H25ClFN5O5S — CID 158089414

About oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate

oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate (PubChem CID 158089414) has the molecular formula C27H25ClFN5O5S and a molecular weight of 586.05 g/mol. Its IUPAC name is oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate
• PubChem CID: 158089414
• Molecular Formula: C27H25ClFN5O5S
• Molecular Weight: 586.05 g/mol
• Exact Mass: 585.12
• IUPAC Name: oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(CC4CN(C(=O)OC5CCOC5)C4)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C27H25ClFN5O5S/c1-16-2-4-20(5-3-16)40(36,37)34-14-22(21-9-18(28)10-31-26(21)34)25-30-11-23(29)24(32-25)8-17-12-33(13-17)27(35)39-19-6-7-38-15-19/h2-5,9-11,14,17,19H,6-8,12-13,15H2,1H3
• InChIKey: JBDQZLCXKNMBQT-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 116.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.05
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate?

The IUPAC name of oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate (CID 158089414) is oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate.

What is the SMILES notation for oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate?

The canonical SMILES for oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(CC4CN(C(=O)OC5CCOC5)C4)n3)c3cc(Cl)cnc32)cc1.

What is the InChIKey of oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate?

The InChIKey is JBDQZLCXKNMBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O5S/c1-16-2-4-20(5-3-16)40(36,37)34-14-22(21-9-18(28)10-31-26(21)34)25-30-11-23(29)24(32-25)8-17-12-33(13-17)27(35)39-19-6-7-38-15-19/h2-5,9-11,14,17,19H,6-8,12-13,15H2,1H3.

What are the key properties of oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate?

oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate has a molecular weight of 586.05 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 158089414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).