N-[2-cyano-4-fluoro-3-[4-oxo-3-[4-[4-(1-oxo-2-pentan-2-yl-3H-isoindol-5-yl)piperazin-1-yl]phenyl]quinazolin-6-yl]oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide

C42H42F2N8O5S — CID 174316002

About N-[2-cyano-4-fluoro-3-[4-oxo-3-[4-[4-(1-oxo-2-pentan-2-yl-3H-isoindol-5-yl)piperazin-1-yl]phenyl]quinazolin-6-yl]oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide

N-[2-cyano-4-fluoro-3-[4-oxo-3-[4-[4-(1-oxo-2-pentan-2-yl-3H-isoindol-5-yl)piperazin-1-yl]phenyl]quinazolin-6-yl]oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 174316002) has the molecular formula C42H42F2N8O5S and a molecular weight of 808.91 g/mol. Its IUPAC name is N-[2-cyano-4-fluoro-3-[4-oxo-3-[4-[4-(1-oxo-2-pentan-2-yl-3H-isoindol-5-yl)piperazin-1-yl]phenyl]quinazolin-6-yl]oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2-cyano-4-fluoro-3-[4-oxo-3-[4-[4-(1-oxo-2-pentan-2-yl-3H-isoindol-5-yl)piperazin-1-yl]phenyl]quinazolin-6-yl]oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 174316002
• Molecular Formula: C42H42F2N8O5S
• Molecular Weight: 808.91 g/mol
• Exact Mass: 808.30
• IUPAC Name: N-[2-cyano-4-fluoro-3-[4-oxo-3-[4-[4-(1-oxo-2-pentan-2-yl-3H-isoindol-5-yl)piperazin-1-yl]phenyl]quinazolin-6-yl]oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: CCCC(C)N1Cc2cc(N3CCN(c4ccc(-n5cnc6ccc(Oc7c(F)ccc(NS(=O)(=O)N8CCC(F)C8)c7C#N)cc6c5=O)cc4)CC3)ccc2C1=O
• InChI: InChI=1S/C42H42F2N8O5S/c1-3-4-27(2)51-24-28-21-32(9-11-34(28)41(51)53)49-19-17-48(18-20-49)30-5-7-31(8-6-30)52-26-46-38-13-10-33(22-35(38)42(52)54)57-40-36(23-45)39(14-12-37(40)44)47-58(55,56)50-16-15-29(43)25-50/h5-14,21-22,26-27,29,47H,3-4,15-20,24-25H2,1-2H3
• InChIKey: SRQSZPYKNYLOPM-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 144.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.91
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-fluoro-3-[4-oxo-3-[4-[4-(1-oxo-2-pentan-2-yl-3H-isoindol-5-yl)piperazin-1-yl]phenyl]quinazolin-6-yl]oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of N-[2-cyano-4-fluoro-3-[4-oxo-3-[4-[4-(1-oxo-2-pentan-2-yl-3H-isoindol-5-yl)piperazin-1-yl]phenyl]quinazolin-6-yl]oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 174316002) is N-[2-cyano-4-fluoro-3-[4-oxo-3-[4-[4-(1-oxo-2-pentan-2-yl-3H-isoindol-5-yl)piperazin-1-yl]phenyl]quinazolin-6-yl]oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for N-[2-cyano-4-fluoro-3-[4-oxo-3-[4-[4-(1-oxo-2-pentan-2-yl-3H-isoindol-5-yl)piperazin-1-yl]phenyl]quinazolin-6-yl]oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for N-[2-cyano-4-fluoro-3-[4-oxo-3-[4-[4-(1-oxo-2-pentan-2-yl-3H-isoindol-5-yl)piperazin-1-yl]phenyl]quinazolin-6-yl]oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide is CCCC(C)N1Cc2cc(N3CCN(c4ccc(-n5cnc6ccc(Oc7c(F)ccc(NS(=O)(=O)N8CCC(F)C8)c7C#N)cc6c5=O)cc4)CC3)ccc2C1=O.

What is the InChIKey of N-[2-cyano-4-fluoro-3-[4-oxo-3-[4-[4-(1-oxo-2-pentan-2-yl-3H-isoindol-5-yl)piperazin-1-yl]phenyl]quinazolin-6-yl]oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is SRQSZPYKNYLOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F2N8O5S/c1-3-4-27(2)51-24-28-21-32(9-11-34(28)41(51)53)49-19-17-48(18-20-49)30-5-7-31(8-6-30)52-26-46-38-13-10-33(22-35(38)42(52)54)57-40-36(23-45)39(14-12-37(40)44)47-58(55,56)50-16-15-29(43)25-50/h5-14,21-22,26-27,29,47H,3-4,15-20,24-25H2,1-2H3.

What are the key properties of N-[2-cyano-4-fluoro-3-[4-oxo-3-[4-[4-(1-oxo-2-pentan-2-yl-3H-isoindol-5-yl)piperazin-1-yl]phenyl]quinazolin-6-yl]oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide?

N-[2-cyano-4-fluoro-3-[4-oxo-3-[4-[4-(1-oxo-2-pentan-2-yl-3H-isoindol-5-yl)piperazin-1-yl]phenyl]quinazolin-6-yl]oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 808.91 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-cyano-4-fluoro-3-[4-oxo-3-[4-[4-(1-oxo-2-pentan-2-yl-3H-isoindol-5-yl)piperazin-1-yl]phenyl]quinazolin-6-yl]oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 174316002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).