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

C46H46F3N9O6S — CID 171429590

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

N-[2-cyano-3-[3-[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 171429590) has the molecular formula C46H46F3N9O6S and a molecular weight of 909.99 g/mol. Its IUPAC name is N-[2-cyano-3-[3-[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2-cyano-3-[3-[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 171429590
• Molecular Formula: C46H46F3N9O6S
• Molecular Weight: 909.99 g/mol
• Exact Mass: 909.32
• IUPAC Name: N-[2-cyano-3-[3-[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: N#Cc1c(NS(=O)(=O)N2CCC(F)C2)ccc(F)c1Oc1ccc2ncn(-c3ccc(N4CCN(CC5CCN(c6ccc([C@H]7CCC(=O)NC7=O)cc6F)CC5)CC4)cc3)c(=O)c2c1
• InChI: InChI=1S/C46H46F3N9O6S/c47-31-15-18-57(27-31)65(62,63)53-41-10-8-38(48)44(37(41)25-50)64-34-6-9-40-36(24-34)46(61)58(28-51-40)33-4-2-32(3-5-33)55-21-19-54(20-22-55)26-29-13-16-56(17-14-29)42-11-1-30(23-39(42)49)35-7-12-43(59)52-45(35)60/h1-6,8-11,23-24,28-29,31,35,53H,7,12-22,26-27H2,(H,52,59,60)/t31?,35-/m1/s1
• InChIKey: VIKDENUFDXMLHS-NOUYKBLCSA-N
• XLogP: 5.59
• TPSA: 173.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.99
LogP ≤ 5	5.59
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 N-[2-cyano-3-[3-[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of N-[2-cyano-3-[3-[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 171429590) is N-[2-cyano-3-[3-[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for N-[2-cyano-3-[3-[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for N-[2-cyano-3-[3-[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is N#Cc1c(NS(=O)(=O)N2CCC(F)C2)ccc(F)c1Oc1ccc2ncn(-c3ccc(N4CCN(CC5CCN(c6ccc([C@H]7CCC(=O)NC7=O)cc6F)CC5)CC4)cc3)c(=O)c2c1.

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

The InChIKey is VIKDENUFDXMLHS-NOUYKBLCSA-N. The full InChI is InChI=1S/C46H46F3N9O6S/c47-31-15-18-57(27-31)65(62,63)53-41-10-8-38(48)44(37(41)25-50)64-34-6-9-40-36(24-34)46(61)58(28-51-40)33-4-2-32(3-5-33)55-21-19-54(20-22-55)26-29-13-16-56(17-14-29)42-11-1-30(23-39(42)49)35-7-12-43(59)52-45(35)60/h1-6,8-11,23-24,28-29,31,35,53H,7,12-22,26-27H2,(H,52,59,60)/t31?,35-/m1/s1.

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

N-[2-cyano-3-[3-[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 909.99 g/mol, XLogP of 5.59, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-cyano-3-[3-[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 171429590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).