2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone

C33H36F2N4O3S — CID 159024157

About 2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone

2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone (PubChem CID 159024157) has the molecular formula C33H36F2N4O3S and a molecular weight of 606.74 g/mol. Its IUPAC name is 2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone
• PubChem CID: 159024157
• Molecular Formula: C33H36F2N4O3S
• Molecular Weight: 606.74 g/mol
• Exact Mass: 606.25
• IUPAC Name: 2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3nc(C[C@H]4CCC[C@@H](CC(=O)N5CCCC5)C4)c(F)cc3C)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C33H36F2N4O3S/c1-21-8-10-26(11-9-21)43(41,42)39-20-28(27-18-25(34)19-36-33(27)39)32-22(2)14-29(35)30(37-32)16-23-6-5-7-24(15-23)17-31(40)38-12-3-4-13-38/h8-11,14,18-20,23-24H,3-7,12-13,15-17H2,1-2H3/t23-,24+/m0/s1
• InChIKey: RKKFJWKYOUUYDZ-BJKOFHAPSA-N
• XLogP: 6.59
• TPSA: 85.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.74
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone?

The IUPAC name of 2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone (CID 159024157) is 2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for 2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone is Cc1ccc(S(=O)(=O)n2cc(-c3nc(C[C@H]4CCC[C@@H](CC(=O)N5CCCC5)C4)c(F)cc3C)c3cc(F)cnc32)cc1.

What is the InChIKey of 2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone?

The InChIKey is RKKFJWKYOUUYDZ-BJKOFHAPSA-N. The full InChI is InChI=1S/C33H36F2N4O3S/c1-21-8-10-26(11-9-21)43(41,42)39-20-28(27-18-25(34)19-36-33(27)39)32-22(2)14-29(35)30(37-32)16-23-6-5-7-24(15-23)17-31(40)38-12-3-4-13-38/h8-11,14,18-20,23-24H,3-7,12-13,15-17H2,1-2H3/t23-,24+/m0/s1.

What are the key properties of 2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone?

2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 606.74 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3S)-3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-methyl-2-pyridinyl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 159024157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).