(3R)-N-[2-cyano-3-[3-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C49H50F2N12O7S — CID 174224636

About (3R)-N-[2-cyano-3-[3-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[2-cyano-3-[3-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 174224636) has the molecular formula C49H50F2N12O7S and a molecular weight of 989.08 g/mol. Its IUPAC name is (3R)-N-[2-cyano-3-[3-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[2-cyano-3-[3-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 174224636
• Molecular Formula: C49H50F2N12O7S
• Molecular Weight: 989.08 g/mol
• Exact Mass: 988.36
• IUPAC Name: (3R)-N-[2-cyano-3-[3-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: N#Cc1c(NS(=O)(=O)N2CC[C@@H](F)C2)ccc(F)c1Oc1ccc2ncn(-c3cnc(N4CCC(CN5CCC6(CC5)CN(c5cccc7c5CN(C5CCC(=O)NC5=O)C7=O)C6)CC4)nc3)c(=O)c2c1
• InChI: InChI=1S/C49H50F2N12O7S/c50-31-12-17-61(25-31)71(68,69)57-40-7-5-38(51)44(36(40)21-52)70-33-4-6-39-35(20-33)47(67)63(29-55-39)32-22-53-48(54-23-32)59-15-10-30(11-16-59)24-58-18-13-49(14-19-58)27-60(28-49)41-3-1-2-34-37(41)26-62(46(34)66)42-8-9-43(64)56-45(42)65/h1-7,20,22-23,29-31,42,57H,8-19,24-28H2,(H,56,64,65)/t31-,42?/m1/s1
• InChIKey: IOABWTROXWUDHN-RQHHONSGSA-N
• XLogP: 4.26
• TPSA: 219.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.08
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[2-cyano-3-[3-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 174224636) is (3R)-N-[2-cyano-3-[3-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for (3R)-N-[2-cyano-3-[3-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for (3R)-N-[2-cyano-3-[3-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is N#Cc1c(NS(=O)(=O)N2CC[C@@H](F)C2)ccc(F)c1Oc1ccc2ncn(-c3cnc(N4CCC(CN5CCC6(CC5)CN(c5cccc7c5CN(C5CCC(=O)NC5=O)C7=O)C6)CC4)nc3)c(=O)c2c1.

What is the InChIKey of (3R)-N-[2-cyano-3-[3-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is IOABWTROXWUDHN-RQHHONSGSA-N. The full InChI is InChI=1S/C49H50F2N12O7S/c50-31-12-17-61(25-31)71(68,69)57-40-7-5-38(51)44(36(40)21-52)70-33-4-6-39-35(20-33)47(67)63(29-55-39)32-22-53-48(54-23-32)59-15-10-30(11-16-59)24-58-18-13-49(14-19-58)27-60(28-49)41-3-1-2-34-37(41)26-62(46(34)66)42-8-9-43(64)56-45(42)65/h1-7,20,22-23,29-31,42,57H,8-19,24-28H2,(H,56,64,65)/t31-,42?/m1/s1.

What are the key properties of (3R)-N-[2-cyano-3-[3-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[2-cyano-3-[3-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 989.08 g/mol, XLogP of 4.26, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2-cyano-3-[3-[2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 174224636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).