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

C46H44F2N10O7S — CID 174233359

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

(3R)-N-[2-cyano-3-[3-[4-[4-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 174233359) has the molecular formula C46H44F2N10O7S and a molecular weight of 918.98 g/mol. Its IUPAC name is (3R)-N-[2-cyano-3-[3-[4-[4-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-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-[4-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 174233359
• Molecular Formula: C46H44F2N10O7S
• Molecular Weight: 918.98 g/mol
• Exact Mass: 918.31
• IUPAC Name: (3R)-N-[2-cyano-3-[3-[4-[4-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-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(N4CCN(CC5CN(c6ccc7c(c6)CN([C@@H]6CCC(=O)NC6=O)C7=O)C5)CC4)cc3)c(=O)c2c1
• InChI: InChI=1S/C46H44F2N10O7S/c47-30-13-14-56(26-30)66(63,64)52-40-10-8-38(48)43(37(40)21-49)65-34-6-9-39-36(20-34)46(62)58(27-50-39)32-3-1-31(2-4-32)54-17-15-53(16-18-54)22-28-23-55(24-28)33-5-7-35-29(19-33)25-57(45(35)61)41-11-12-42(59)51-44(41)60/h1-10,19-20,27-28,30,41,52H,11-18,22-26H2,(H,51,59,60)/t30-,41-/m1/s1
• InChIKey: QCXRYPAOCDILSR-MHBRKDDOSA-N
• XLogP: 3.91
• TPSA: 193.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.98
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[4-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-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-[4-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 174233359) is (3R)-N-[2-cyano-3-[3-[4-[4-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-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-[4-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-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-[4-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-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(N4CCN(CC5CN(c6ccc7c(c6)CN([C@@H]6CCC(=O)NC6=O)C7=O)C5)CC4)cc3)c(=O)c2c1.

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

The InChIKey is QCXRYPAOCDILSR-MHBRKDDOSA-N. The full InChI is InChI=1S/C46H44F2N10O7S/c47-30-13-14-56(26-30)66(63,64)52-40-10-8-38(48)43(37(40)21-49)65-34-6-9-39-36(20-34)46(62)58(27-50-39)32-3-1-31(2-4-32)54-17-15-53(16-18-54)22-28-23-55(24-28)33-5-7-35-29(19-33)25-57(45(35)61)41-11-12-42(59)51-44(41)60/h1-10,19-20,27-28,30,41,52H,11-18,22-26H2,(H,51,59,60)/t30-,41-/m1/s1.

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

(3R)-N-[2-cyano-3-[3-[4-[4-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 918.98 g/mol, XLogP of 3.91, 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-[4-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 174233359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).