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

C48H49F3N8O5S — CID 163561821

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

(3R)-N-[2,4-difluoro-3-[5-[4-[8-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 163561821) has the molecular formula C48H49F3N8O5S and a molecular weight of 907.03 g/mol. Its IUPAC name is (3R)-N-[2,4-difluoro-3-[5-[4-[8-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]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-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 163561821
• Molecular Formula: C48H49F3N8O5S
• Molecular Weight: 907.03 g/mol
• Exact Mass: 906.35
• IUPAC Name: (3R)-N-[2,4-difluoro-3-[5-[4-[8-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: C=C1CCC(N2Cc3cc(CCN4CCC5(CC4)CCN(c4ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc4)C5)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C48H49F3N8O5S/c1-29-2-11-41(46(61)54-29)59-26-33-22-30(3-8-36(33)47(59)62)12-17-56-19-14-48(15-20-56)16-21-57(28-48)35-6-4-31(5-7-35)32-23-37-38(25-53-45(37)52-24-32)44(60)42-39(50)9-10-40(43(42)51)55-65(63,64)58-18-13-34(49)27-58/h3-10,22-25,34,41,55H,1-2,11-21,26-28H2,(H,52,53)(H,54,61)/t34-,41?/m1/s1
• InChIKey: DBDYDKLIRVTGSR-MPDQCYFASA-N
• XLogP: 6.72
• TPSA: 151.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.03
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2,4-difluoro-3-[5-[4-[8-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]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-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 163561821) is (3R)-N-[2,4-difluoro-3-[5-[4-[8-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]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-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]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-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is C=C1CCC(N2Cc3cc(CCN4CCC5(CC4)CCN(c4ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc4)C5)ccc3C2=O)C(=O)N1.

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

The InChIKey is DBDYDKLIRVTGSR-MPDQCYFASA-N. The full InChI is InChI=1S/C48H49F3N8O5S/c1-29-2-11-41(46(61)54-29)59-26-33-22-30(3-8-36(33)47(59)62)12-17-56-19-14-48(15-20-56)16-21-57(28-48)35-6-4-31(5-7-35)32-23-37-38(25-53-45(37)52-24-32)44(60)42-39(50)9-10-40(43(42)51)55-65(63,64)58-18-13-34(49)27-58/h3-10,22-25,34,41,55H,1-2,11-21,26-28H2,(H,52,53)(H,54,61)/t34-,41?/m1/s1.

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

(3R)-N-[2,4-difluoro-3-[5-[4-[8-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 907.03 g/mol, XLogP of 6.72, 11 rotatable bonds, 3 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-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 163561821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).