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

C47H48F3N7O7S — CID 163568010

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

(3R)-N-[2,4-difluoro-3-[5-[4-[2-[4-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide (PubChem CID 163568010) has the molecular formula C47H48F3N7O7S and a molecular weight of 912.00 g/mol. Its IUPAC name is (3R)-N-[2,4-difluoro-3-[5-[4-[2-[4-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[2,4-difluoro-3-[5-[4-[2-[4-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide
• PubChem CID: 163568010
• Molecular Formula: C47H48F3N7O7S
• Molecular Weight: 912.00 g/mol
• Exact Mass: 911.33
• IUPAC Name: (3R)-N-[2,4-difluoro-3-[5-[4-[2-[4-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide
• SMILES: C=C1CCC(N2Cc3cc(OCCN4CCN(CCOc5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)C9CC[C@@H](F)C9)c8F)c7c6)cc5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C47H48F3N7O7S/c1-28-2-13-41(46(59)53-28)57-27-31-22-34(8-10-36(31)47(57)60)64-21-19-56-16-14-55(15-17-56)18-20-63-33-6-3-29(4-7-33)30-23-37-38(26-52-45(37)51-25-30)44(58)42-39(49)11-12-40(43(42)50)54-65(61,62)35-9-5-32(48)24-35/h3-4,6-8,10-12,22-23,25-26,32,35,41,54H,1-2,5,9,13-21,24,27H2,(H,51,52)(H,53,59)/t32-,35?,41?/m1/s1
• InChIKey: ZFIPUVJWIJBPIR-HOKSJVBFSA-N
• XLogP: 6.19
• TPSA: 166.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.00
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (3R)-N-[2,4-difluoro-3-[5-[4-[2-[4-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide (CID 163568010) is (3R)-N-[2,4-difluoro-3-[5-[4-[2-[4-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide.

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

The canonical SMILES for (3R)-N-[2,4-difluoro-3-[5-[4-[2-[4-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide is C=C1CCC(N2Cc3cc(OCCN4CCN(CCOc5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)C9CC[C@@H](F)C9)c8F)c7c6)cc5)CC4)ccc3C2=O)C(=O)N1.

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

The InChIKey is ZFIPUVJWIJBPIR-HOKSJVBFSA-N. The full InChI is InChI=1S/C47H48F3N7O7S/c1-28-2-13-41(46(59)53-28)57-27-31-22-34(8-10-36(31)47(57)60)64-21-19-56-16-14-55(15-17-56)18-20-63-33-6-3-29(4-7-33)30-23-37-38(26-52-45(37)51-25-30)44(58)42-39(49)11-12-40(43(42)50)54-65(61,62)35-9-5-32(48)24-35/h3-4,6-8,10-12,22-23,25-26,32,35,41,54H,1-2,5,9,13-21,24,27H2,(H,51,52)(H,53,59)/t32-,35?,41?/m1/s1.

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

(3R)-N-[2,4-difluoro-3-[5-[4-[2-[4-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide has a molecular weight of 912.00 g/mol, XLogP of 6.19, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2,4-difluoro-3-[5-[4-[2-[4-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide is sourced from PubChem (CID 163568010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).