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

C51H51F2N9O7S — CID 171470673

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

(3R)-N-[2-cyano-3-[3-[4-[3-[[7-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 171470673) has the molecular formula C51H51F2N9O7S and a molecular weight of 972.09 g/mol. Its IUPAC name is (3R)-N-[2-cyano-3-[3-[4-[3-[[7-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-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-[3-[[7-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 171470673
• Molecular Formula: C51H51F2N9O7S
• Molecular Weight: 972.09 g/mol
• Exact Mass: 971.36
• IUPAC Name: (3R)-N-[2-cyano-3-[3-[4-[3-[[7-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]phenyl]-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(-c3ccc(N4CCC(CN5CC6(CCC(c7ccc8c(c7)CN([C@@H]7CCC(=O)NC7=O)C8=O)CC6)C5)C4)cc3)c(=O)c2c1
• InChI: InChI=1S/C51H51F2N9O7S/c52-35-16-20-60(27-35)70(67,68)57-44-10-8-42(53)47(41(44)23-54)69-38-6-9-43-40(22-38)50(66)62(30-55-43)37-4-2-36(3-5-37)59-19-15-31(25-59)24-58-28-51(29-58)17-13-32(14-18-51)33-1-7-39-34(21-33)26-61(49(39)65)45-11-12-46(63)56-48(45)64/h1-10,21-22,30-32,35,45,57H,11-20,24-29H2,(H,56,63,64)/t31?,35-,45-/m1/s1
• InChIKey: ICQCHYRHGZPANT-ADWXJCIZSA-N
• XLogP: 6.14
• TPSA: 190.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.09
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-cyano-3-[3-[4-[3-[[7-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-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-[3-[[7-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 171470673) is (3R)-N-[2-cyano-3-[3-[4-[3-[[7-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-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-[3-[[7-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-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-[3-[[7-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]phenyl]-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(-c3ccc(N4CCC(CN5CC6(CCC(c7ccc8c(c7)CN([C@@H]7CCC(=O)NC7=O)C8=O)CC6)C5)C4)cc3)c(=O)c2c1.

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

The InChIKey is ICQCHYRHGZPANT-ADWXJCIZSA-N. The full InChI is InChI=1S/C51H51F2N9O7S/c52-35-16-20-60(27-35)70(67,68)57-44-10-8-42(53)47(41(44)23-54)69-38-6-9-43-40(22-38)50(66)62(30-55-43)37-4-2-36(3-5-37)59-19-15-31(25-59)24-58-28-51(29-58)17-13-32(14-18-51)33-1-7-39-34(21-33)26-61(49(39)65)45-11-12-46(63)56-48(45)64/h1-10,21-22,30-32,35,45,57H,11-20,24-29H2,(H,56,63,64)/t31?,35-,45-/m1/s1.

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

(3R)-N-[2-cyano-3-[3-[4-[3-[[7-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 972.09 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2-cyano-3-[3-[4-[3-[[7-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 171470673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).