(3R)-N-[2-cyano-3-[3-[4-[(2S)-4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C49H49F3N10O7S — CID 174233413

About (3R)-N-[2-cyano-3-[3-[4-[(2S)-4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[2-cyano-3-[3-[4-[(2S)-4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 174233413) has the molecular formula C49H49F3N10O7S and a molecular weight of 979.05 g/mol. Its IUPAC name is (3R)-N-[2-cyano-3-[3-[4-[(2S)-4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[2-cyano-3-[3-[4-[(2S)-4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 174233413
• Molecular Formula: C49H49F3N10O7S
• Molecular Weight: 979.05 g/mol
• Exact Mass: 978.35
• IUPAC Name: (3R)-N-[2-cyano-3-[3-[4-[(2S)-4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: C[C@H]1CN(CC2CCN(c3ccc4c(c3F)CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)CCN1c1ccc(-n2cnc3ccc(Oc4c(F)ccc(NS(=O)(=O)N5CC[C@@H](F)C5)c4C#N)cc3c2=O)cc1
• InChI: InChI=1S/C49H49F3N10O7S/c1-29-24-57(25-30-14-17-58(18-15-30)42-11-7-35-38(45(42)52)27-61(48(35)65)43-12-13-44(63)55-47(43)64)20-21-60(29)32-2-4-33(5-3-32)62-28-54-40-9-6-34(22-36(40)49(62)66)69-46-37(23-53)41(10-8-39(46)51)56-70(67,68)59-19-16-31(50)26-59/h2-11,22,28-31,43,56H,12-21,24-27H2,1H3,(H,55,63,64)/t29-,31+,43-/m0/s1
• InChIKey: IAUXXJYDCYXIMS-LRMIIYIQSA-N
• XLogP: 5.22
• TPSA: 193.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.05
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-cyano-3-[3-[4-[(2S)-4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[2-cyano-3-[3-[4-[(2S)-4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 174233413) is (3R)-N-[2-cyano-3-[3-[4-[(2S)-4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for (3R)-N-[2-cyano-3-[3-[4-[(2S)-4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for (3R)-N-[2-cyano-3-[3-[4-[(2S)-4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is C[C@H]1CN(CC2CCN(c3ccc4c(c3F)CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)CCN1c1ccc(-n2cnc3ccc(Oc4c(F)ccc(NS(=O)(=O)N5CC[C@@H](F)C5)c4C#N)cc3c2=O)cc1.

What is the InChIKey of (3R)-N-[2-cyano-3-[3-[4-[(2S)-4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is IAUXXJYDCYXIMS-LRMIIYIQSA-N. The full InChI is InChI=1S/C49H49F3N10O7S/c1-29-24-57(25-30-14-17-58(18-15-30)42-11-7-35-38(45(42)52)27-61(48(35)65)43-12-13-44(63)55-47(43)64)20-21-60(29)32-2-4-33(5-3-32)62-28-54-40-9-6-34(22-36(40)49(62)66)69-46-37(23-53)41(10-8-39(46)51)56-70(67,68)59-19-16-31(50)26-59/h2-11,22,28-31,43,56H,12-21,24-27H2,1H3,(H,55,63,64)/t29-,31+,43-/m0/s1.

What are the key properties of (3R)-N-[2-cyano-3-[3-[4-[(2S)-4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[2-cyano-3-[3-[4-[(2S)-4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 979.05 g/mol, XLogP of 5.22, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2-cyano-3-[3-[4-[(2S)-4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 174233413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).