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

C49H49F2N9O7S — CID 171069664

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

(3R)-N-[2-cyano-3-[3-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 171069664) has the molecular formula C49H49F2N9O7S and a molecular weight of 946.05 g/mol. Its IUPAC name is (3R)-N-[2-cyano-3-[3-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-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-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 171069664
• Molecular Formula: C49H49F2N9O7S
• Molecular Weight: 946.05 g/mol
• Exact Mass: 945.34
• IUPAC Name: (3R)-N-[2-cyano-3-[3-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-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(CN5CCC(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)c(=O)c2c1
• InChI: InChI=1S/C49H49F2N9O7S/c50-34-17-22-58(28-34)68(65,66)55-43-10-8-41(51)46(40(43)25-52)67-37-6-9-42-39(24-37)49(64)60(29-53-42)36-4-2-35(3-5-36)57-20-13-30(14-21-57)26-56-18-15-31(16-19-56)32-1-7-38-33(23-32)27-59(48(38)63)44-11-12-45(61)54-47(44)62/h1-10,23-24,29-31,34,44,55H,11-22,26-28H2,(H,54,61,62)/t34-,44+/m1/s1
• InChIKey: DKYPCAGFHIBHMG-QIHXJKCDSA-N
• XLogP: 5.75
• TPSA: 190.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.05
LogP ≤ 5	5.75
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-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-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-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 171069664) is (3R)-N-[2-cyano-3-[3-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-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-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-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-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-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(CN5CCC(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)c(=O)c2c1.

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

The InChIKey is DKYPCAGFHIBHMG-QIHXJKCDSA-N. The full InChI is InChI=1S/C49H49F2N9O7S/c50-34-17-22-58(28-34)68(65,66)55-43-10-8-41(51)46(40(43)25-52)67-37-6-9-42-39(24-37)49(64)60(29-53-42)36-4-2-35(3-5-36)57-20-13-30(14-21-57)26-56-18-15-31(16-19-56)32-1-7-38-33(23-32)27-59(48(38)63)44-11-12-45(61)54-47(44)62/h1-10,23-24,29-31,34,44,55H,11-22,26-28H2,(H,54,61,62)/t34-,44+/m1/s1.

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

(3R)-N-[2-cyano-3-[3-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 946.05 g/mol, XLogP of 5.75, 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-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 171069664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).