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

C46H47F2N11O7S — CID 171069845

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

(3R)-N-[2-cyano-3-[3-[1-[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 171069845) has the molecular formula C46H47F2N11O7S and a molecular weight of 936.01 g/mol. Its IUPAC name is (3R)-N-[2-cyano-3-[3-[1-[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[2-cyano-3-[3-[1-[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 171069845
• Molecular Formula: C46H47F2N11O7S
• Molecular Weight: 936.01 g/mol
• Exact Mass: 935.33
• IUPAC Name: (3R)-N-[2-cyano-3-[3-[1-[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-3-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(-c3ccn(C4CCN(CC5CCN(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)CC4)n3)c(=O)c2c1
• InChI: InChI=1S/C46H47F2N11O7S/c47-30-11-19-56(26-30)67(64,65)53-39-6-4-37(48)43(36(39)23-49)66-33-2-5-38-35(22-33)46(63)58(27-50-38)41-14-20-59(52-41)31-12-15-54(16-13-31)24-28-9-17-55(18-10-28)32-1-3-34-29(21-32)25-57(45(34)62)40-7-8-42(60)51-44(40)61/h1-6,14,20-22,27-28,30-31,40,53H,7-13,15-19,24-26H2,(H,51,60,61)/t30-,40+/m1/s1
• InChIKey: YHUMASNUHKQZAJ-FRRBMJAGSA-N
• XLogP: 4.40
• TPSA: 208.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.01
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[1-[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[2-cyano-3-[3-[1-[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 171069845) is (3R)-N-[2-cyano-3-[3-[1-[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

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

The canonical SMILES for (3R)-N-[2-cyano-3-[3-[1-[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-3-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(-c3ccn(C4CCN(CC5CCN(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)CC4)n3)c(=O)c2c1.

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

The InChIKey is YHUMASNUHKQZAJ-FRRBMJAGSA-N. The full InChI is InChI=1S/C46H47F2N11O7S/c47-30-11-19-56(26-30)67(64,65)53-39-6-4-37(48)43(36(39)23-49)66-33-2-5-38-35(22-33)46(63)58(27-50-38)41-14-20-59(52-41)31-12-15-54(16-13-31)24-28-9-17-55(18-10-28)32-1-3-34-29(21-32)25-57(45(34)62)40-7-8-42(60)51-44(40)61/h1-6,14,20-22,27-28,30-31,40,53H,7-13,15-19,24-26H2,(H,51,60,61)/t30-,40+/m1/s1.

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

(3R)-N-[2-cyano-3-[3-[1-[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 936.01 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2-cyano-3-[3-[1-[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-3-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 171069845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).