(3R)-N-[2,4-difluoro-3-[5-[4-[[8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-8-aza-5-azoniaspiro[4.5]decan-3-yl]methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide

C47H49F3N9O5S+ — CID 163622031

About (3R)-N-[2,4-difluoro-3-[5-[4-[[8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-8-aza-5-azoniaspiro[4.5]decan-3-yl]methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[2,4-difluoro-3-[5-[4-[[8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-8-aza-5-azoniaspiro[4.5]decan-3-yl]methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 163622031) has the molecular formula C47H49F3N9O5S+ and a molecular weight of 909.03 g/mol. Its IUPAC name is (3R)-N-[2,4-difluoro-3-[5-[4-[[8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-8-aza-5-azoniaspiro[4.5]decan-3-yl]methylamino]phenyl]-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-[[8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-8-aza-5-azoniaspiro[4.5]decan-3-yl]methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 163622031
• Molecular Formula: C47H49F3N9O5S+
• Molecular Weight: 909.03 g/mol
• Exact Mass: 908.35
• IUPAC Name: (3R)-N-[2,4-difluoro-3-[5-[4-[[8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-8-aza-5-azoniaspiro[4.5]decan-3-yl]methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: C=C1CCC(N2Cc3cc(N4CC[N+]5(CCC(CNc6ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)(=O)N%10CC[C@@H](F)C%10)c9F)c8c7)cc6)C5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C47H48F3N9O5S/c1-28-2-11-41(46(61)54-28)58-25-32-20-35(7-8-36(32)47(58)62)56-15-18-59(19-16-56)17-13-29(27-59)22-51-34-5-3-30(4-6-34)31-21-37-38(24-53-45(37)52-23-31)44(60)42-39(49)9-10-40(43(42)50)55-65(63,64)57-14-12-33(48)26-57/h3-10,20-21,23-24,29,33,41,51,55H,1-2,11-19,22,25-27H2,(H-,52,53,54,60,61)/p+1/t29?,33-,41?/m1/s1
• InChIKey: XJWGPGPBSILKDV-TUBJDBAFSA-O
• XLogP: 5.96
• TPSA: 159.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.03
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2,4-difluoro-3-[5-[4-[[8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-8-aza-5-azoniaspiro[4.5]decan-3-yl]methylamino]phenyl]-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-[[8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-8-aza-5-azoniaspiro[4.5]decan-3-yl]methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 163622031) is (3R)-N-[2,4-difluoro-3-[5-[4-[[8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-8-aza-5-azoniaspiro[4.5]decan-3-yl]methylamino]phenyl]-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-[[8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-8-aza-5-azoniaspiro[4.5]decan-3-yl]methylamino]phenyl]-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-[[8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-8-aza-5-azoniaspiro[4.5]decan-3-yl]methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is C=C1CCC(N2Cc3cc(N4CC[N+]5(CCC(CNc6ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)(=O)N%10CC[C@@H](F)C%10)c9F)c8c7)cc6)C5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of (3R)-N-[2,4-difluoro-3-[5-[4-[[8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-8-aza-5-azoniaspiro[4.5]decan-3-yl]methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is XJWGPGPBSILKDV-TUBJDBAFSA-O. The full InChI is InChI=1S/C47H48F3N9O5S/c1-28-2-11-41(46(61)54-28)58-25-32-20-35(7-8-36(32)47(58)62)56-15-18-59(19-16-56)17-13-29(27-59)22-51-34-5-3-30(4-6-34)31-21-37-38(24-53-45(37)52-23-31)44(60)42-39(49)9-10-40(43(42)50)55-65(63,64)57-14-12-33(48)26-57/h3-10,20-21,23-24,29,33,41,51,55H,1-2,11-19,22,25-27H2,(H-,52,53,54,60,61)/p+1/t29?,33-,41?/m1/s1.

What are the key properties of (3R)-N-[2,4-difluoro-3-[5-[4-[[8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-8-aza-5-azoniaspiro[4.5]decan-3-yl]methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[2,4-difluoro-3-[5-[4-[[8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-8-aza-5-azoniaspiro[4.5]decan-3-yl]methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 909.03 g/mol, XLogP of 5.96, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2,4-difluoro-3-[5-[4-[[8-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-8-aza-5-azoniaspiro[4.5]decan-3-yl]methylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 163622031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).