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

C26H24ClFN6O5S — CID 67287100

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

[(3S)-oxolan-3-yl] 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate (PubChem CID 67287100) has the molecular formula C26H24ClFN6O5S and a molecular weight of 587.03 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3S)-oxolan-3-yl] 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate
• PubChem CID: 67287100
• Molecular Formula: C26H24ClFN6O5S
• Molecular Weight: 587.03 g/mol
• Exact Mass: 586.12
• IUPAC Name: [(3S)-oxolan-3-yl] 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CN(C(=O)O[C@H]5CCOC5)C4)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C26H24ClFN6O5S/c1-15-2-4-19(5-3-15)40(36,37)34-13-21(20-8-16(27)9-30-25(20)34)23-29-10-22(28)24(32-23)31-17-11-33(12-17)26(35)39-18-6-7-38-14-18/h2-5,8-10,13,17-18H,6-7,11-12,14H2,1H3,(H,29,31,32)/t18-/m0/s1
• InChIKey: RKPYCASZCYKUSL-SFHVURJKSA-N
• XLogP: 3.85
• TPSA: 128.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.03
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(3S)-oxolan-3-yl] 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate (CID 67287100) is [(3S)-oxolan-3-yl] 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate.

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

The canonical SMILES for [(3S)-oxolan-3-yl] 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CN(C(=O)O[C@H]5CCOC5)C4)n3)c3cc(Cl)cnc32)cc1.

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

The InChIKey is RKPYCASZCYKUSL-SFHVURJKSA-N. The full InChI is InChI=1S/C26H24ClFN6O5S/c1-15-2-4-19(5-3-15)40(36,37)34-13-21(20-8-16(27)9-30-25(20)34)23-29-10-22(28)24(32-23)31-17-11-33(12-17)26(35)39-18-6-7-38-14-18/h2-5,8-10,13,17-18H,6-7,11-12,14H2,1H3,(H,29,31,32)/t18-/m0/s1.

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

[(3S)-oxolan-3-yl] 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate has a molecular weight of 587.03 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-oxolan-3-yl] 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 67287100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).