(3R)-N-[2,4-difluoro-3-[5-[4-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide

C48H49F3N8O6S — CID 163799145

About (3R)-N-[2,4-difluoro-3-[5-[4-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[2,4-difluoro-3-[5-[4-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 163799145) has the molecular formula C48H49F3N8O6S and a molecular weight of 923.03 g/mol. Its IUPAC name is (3R)-N-[2,4-difluoro-3-[5-[4-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[2,4-difluoro-3-[5-[4-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 163799145
• Molecular Formula: C48H49F3N8O6S
• Molecular Weight: 923.03 g/mol
• Exact Mass: 922.34
• IUPAC Name: (3R)-N-[2,4-difluoro-3-[5-[4-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: C=C1CCC(N2Cc3cc(N4CCN(C5CCC(Oc6ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)(=O)N%10CC[C@@H](F)C%10)c9F)c8c7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C48H49F3N8O6S/c1-28-2-15-42(47(61)54-28)59-26-31-22-34(7-12-37(31)48(59)62)57-20-18-56(19-21-57)33-5-10-36(11-6-33)65-35-8-3-29(4-9-35)30-23-38-39(25-53-46(38)52-24-30)45(60)43-40(50)13-14-41(44(43)51)55-66(63,64)58-17-16-32(49)27-58/h3-4,7-9,12-14,22-25,32-33,36,42,55H,1-2,5-6,10-11,15-21,26-27H2,(H,52,53)(H,54,61)/t32-,33?,36?,42?/m1/s1
• InChIKey: AOLNPQKIGSTDNM-WYLPXZDSSA-N
• XLogP: 6.70
• TPSA: 160.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.03
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2,4-difluoro-3-[5-[4-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[2,4-difluoro-3-[5-[4-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 163799145) is (3R)-N-[2,4-difluoro-3-[5-[4-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for (3R)-N-[2,4-difluoro-3-[5-[4-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for (3R)-N-[2,4-difluoro-3-[5-[4-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is C=C1CCC(N2Cc3cc(N4CCN(C5CCC(Oc6ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)(=O)N%10CC[C@@H](F)C%10)c9F)c8c7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of (3R)-N-[2,4-difluoro-3-[5-[4-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is AOLNPQKIGSTDNM-WYLPXZDSSA-N. The full InChI is InChI=1S/C48H49F3N8O6S/c1-28-2-15-42(47(61)54-28)59-26-31-22-34(7-12-37(31)48(59)62)57-20-18-56(19-21-57)33-5-10-36(11-6-33)65-35-8-3-29(4-9-35)30-23-38-39(25-53-46(38)52-24-30)45(60)43-40(50)13-14-41(44(43)51)55-66(63,64)58-17-16-32(49)27-58/h3-4,7-9,12-14,22-25,32-33,36,42,55H,1-2,5-6,10-11,15-21,26-27H2,(H,52,53)(H,54,61)/t32-,33?,36?,42?/m1/s1.

What are the key properties of (3R)-N-[2,4-difluoro-3-[5-[4-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[2,4-difluoro-3-[5-[4-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 923.03 g/mol, XLogP of 6.70, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2,4-difluoro-3-[5-[4-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 163799145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).