5-chloro-3-[5-fluoro-4-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[(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;hydrochloride

C51H49Cl3F2N10O7S2 — CID 162106449

About 5-chloro-3-[5-fluoro-4-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[(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;hydrochloride

5-chloro-3-[5-fluoro-4-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[(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;hydrochloride (PubChem CID 162106449) has the molecular formula C51H49Cl3F2N10O7S2 and a molecular weight of 1122.50 g/mol. Its IUPAC name is 5-chloro-3-[5-fluoro-4-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[(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;hydrochloride.

Molecular Properties

• Compound Name: 5-chloro-3-[5-fluoro-4-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[(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;hydrochloride
• PubChem CID: 162106449
• Molecular Formula: C51H49Cl3F2N10O7S2
• Molecular Weight: 1122.50 g/mol
• Exact Mass: 1120.23
• IUPAC Name: 5-chloro-3-[5-fluoro-4-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[(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;hydrochloride
• 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.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@@H]4CCNC4)n3)c3cc(Cl)cnc32)cc1.Cl
• InChI: InChI=1S/C28H27ClFN5O5S.C23H21ClFN5O2S.ClH/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;1-14-2-4-17(5-3-14)33(31,32)30-13-19(18-9-16(24)11-28-23(18)30)22-27-12-20(25)21(29-22)8-15-6-7-26-10-15;/h2-5,11-13,15,18,20H,6-10,14,16H2,1H3;2-5,9,11-13,15,26H,6-8,10H2,1H3;1H/t18-,20-;15-;/m00./s1
• InChIKey: IZLBIPOBNBYOOB-MLTPEZQUSA-N
• XLogP: 9.03
• TPSA: 206.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.50
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[5-fluoro-4-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[(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;hydrochloride?

The IUPAC name of 5-chloro-3-[5-fluoro-4-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[(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;hydrochloride (CID 162106449) is 5-chloro-3-[5-fluoro-4-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[(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;hydrochloride.

What is the SMILES notation for 5-chloro-3-[5-fluoro-4-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[(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;hydrochloride?

The canonical SMILES for 5-chloro-3-[5-fluoro-4-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[(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;hydrochloride 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.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@@H]4CCNC4)n3)c3cc(Cl)cnc32)cc1.Cl.

What is the InChIKey of 5-chloro-3-[5-fluoro-4-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[(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;hydrochloride?

The InChIKey is IZLBIPOBNBYOOB-MLTPEZQUSA-N. The full InChI is InChI=1S/C28H27ClFN5O5S.C23H21ClFN5O2S.ClH/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;1-14-2-4-17(5-3-14)33(31,32)30-13-19(18-9-16(24)11-28-23(18)30)22-27-12-20(25)21(29-22)8-15-6-7-26-10-15;/h2-5,11-13,15,18,20H,6-10,14,16H2,1H3;2-5,9,11-13,15,26H,6-8,10H2,1H3;1H/t18-,20-;15-;/m00./s1.

What are the key properties of 5-chloro-3-[5-fluoro-4-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[(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;hydrochloride?

5-chloro-3-[5-fluoro-4-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[(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;hydrochloride has a molecular weight of 1122.50 g/mol, XLogP of 9.03, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[5-fluoro-4-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[(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;hydrochloride is sourced from PubChem (CID 162106449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).