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

C28H27ClFN5O5S — CID 162106450

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

[(3S)-oxolan-3-yl] (3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 162106450) has the molecular formula C28H27ClFN5O5S and a molecular weight of 600.07 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] (3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3S)-oxolan-3-yl] (3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 162106450
• Molecular Formula: C28H27ClFN5O5S
• Molecular Weight: 600.07 g/mol
• Exact Mass: 599.14
• IUPAC Name: [(3S)-oxolan-3-yl] (3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]pyrrolidine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@@H]4CCN(C(=O)O[C@H]5CCOC5)C4)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C28H27ClFN5O5S/c1-17-2-4-21(5-3-17)41(37,38)35-15-23(22-11-19(29)12-32-27(22)35)26-31-13-24(30)25(33-26)10-18-6-8-34(14-18)28(36)40-20-7-9-39-16-20/h2-5,11-13,15,18,20H,6-10,14,16H2,1H3/t18-,20-/m0/s1
• InChIKey: QJYKCDIILZUSNP-ICSRJNTNSA-N
• XLogP: 4.62
• TPSA: 116.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.07
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(3S)-oxolan-3-yl] (3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]pyrrolidine-1-carboxylate (CID 162106450) is [(3S)-oxolan-3-yl] (3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]pyrrolidine-1-carboxylate.

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

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

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

The InChIKey is QJYKCDIILZUSNP-ICSRJNTNSA-N. The full InChI is InChI=1S/C28H27ClFN5O5S/c1-17-2-4-21(5-3-17)41(37,38)35-15-23(22-11-19(29)12-32-27(22)35)26-31-13-24(30)25(33-26)10-18-6-8-34(14-18)28(36)40-20-7-9-39-16-20/h2-5,11-13,15,18,20H,6-10,14,16H2,1H3/t18-,20-/m0/s1.

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

[(3S)-oxolan-3-yl] (3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 600.07 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-oxolan-3-yl] (3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162106450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).