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-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]pyrrolidine-1-carboxylate;hydrochloride

C44H43Cl3F2N10O5S — CID 158569522

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-1H-pyrrolo[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-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]pyrrolidine-1-carboxylate;hydrochloride (PubChem CID 158569522) has the molecular formula C44H43Cl3F2N10O5S and a molecular weight of 968.31 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-1H-pyrrolo[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-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]pyrrolidine-1-carboxylate;hydrochloride
• PubChem CID: 158569522
• Molecular Formula: C44H43Cl3F2N10O5S
• Molecular Weight: 968.31 g/mol
• Exact Mass: 966.22
• 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-1H-pyrrolo[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]4CCNC4)n3)c3cc(Cl)cnc32)cc1.Cl.O=C(O[C@H]1CCOC1)N1CC[C@@H](Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
• InChI: InChI=1S/C23H21ClFN5O2S.C21H21ClFN5O3.ClH/c1-14-2-4-17(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;22-13-6-15-16(8-25-19(15)24-7-13)20-26-9-17(23)18(27-20)5-12-1-3-28(10-12)21(29)31-14-2-4-30-11-14;/h2-5,9,11-13,15,26H,6-8,10H2,1H3;6-9,12,14H,1-5,10-11H2,(H,24,25);1H/t15-;12-,14-;/m00./s1
• InChIKey: XYEHLMMCQOQLOV-UACZCWKSSA-N
• XLogP: 8.01
• TPSA: 183.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.31
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-1H-pyrrolo[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-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]pyrrolidine-1-carboxylate;hydrochloride (CID 158569522) 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-1H-pyrrolo[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-1H-pyrrolo[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-1H-pyrrolo[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]4CCNC4)n3)c3cc(Cl)cnc32)cc1.Cl.O=C(O[C@H]1CCOC1)N1CC[C@@H](Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.

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-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]pyrrolidine-1-carboxylate;hydrochloride?

The InChIKey is XYEHLMMCQOQLOV-UACZCWKSSA-N. The full InChI is InChI=1S/C23H21ClFN5O2S.C21H21ClFN5O3.ClH/c1-14-2-4-17(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;22-13-6-15-16(8-25-19(15)24-7-13)20-26-9-17(23)18(27-20)5-12-1-3-28(10-12)21(29)31-14-2-4-30-11-14;/h2-5,9,11-13,15,26H,6-8,10H2,1H3;6-9,12,14H,1-5,10-11H2,(H,24,25);1H/t15-;12-,14-;/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-1H-pyrrolo[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-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]pyrrolidine-1-carboxylate;hydrochloride has a molecular weight of 968.31 g/mol, XLogP of 8.01, 9 rotatable bonds, 2 hydrogen bond donors, and 13 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-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]pyrrolidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 158569522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).