N-[3-fluoro-4-[6-hydroxy-7-[2-(2-hydroxyethoxy)ethoxy]quinazolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide

C30H27F2N5O7 — CID 146699656

About N-[3-fluoro-4-[6-hydroxy-7-[2-(2-hydroxyethoxy)ethoxy]quinazolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide

N-[3-fluoro-4-[6-hydroxy-7-[2-(2-hydroxyethoxy)ethoxy]quinazolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide (PubChem CID 146699656) has the molecular formula C30H27F2N5O7 and a molecular weight of 607.57 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-hydroxy-7-[2-(2-hydroxyethoxy)ethoxy]quinazolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-hydroxy-7-[2-(2-hydroxyethoxy)ethoxy]quinazolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide
• PubChem CID: 146699656
• Molecular Formula: C30H27F2N5O7
• Molecular Weight: 607.57 g/mol
• Exact Mass: 607.19
• IUPAC Name: N-[3-fluoro-4-[6-hydroxy-7-[2-(2-hydroxyethoxy)ethoxy]quinazolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(Oc3ncnc4cc(OCCOCCO)c(O)cc34)c(F)c2)c(=O)n(-c2ccc(F)cc2)n1C
• InChI: InChI=1S/C30H27F2N5O7/c1-17-27(30(41)37(36(17)2)20-6-3-18(31)4-7-20)28(40)35-19-5-8-25(22(32)13-19)44-29-21-14-24(39)26(15-23(21)33-16-34-29)43-12-11-42-10-9-38/h3-8,13-16,38-39H,9-12H2,1-2H3,(H,35,40)
• InChIKey: QSXQXXSFBVFGCE-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 149.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.57
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-hydroxy-7-[2-(2-hydroxyethoxy)ethoxy]quinazolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide?

The IUPAC name of N-[3-fluoro-4-[6-hydroxy-7-[2-(2-hydroxyethoxy)ethoxy]quinazolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide (CID 146699656) is N-[3-fluoro-4-[6-hydroxy-7-[2-(2-hydroxyethoxy)ethoxy]quinazolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[6-hydroxy-7-[2-(2-hydroxyethoxy)ethoxy]quinazolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[6-hydroxy-7-[2-(2-hydroxyethoxy)ethoxy]quinazolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(Oc3ncnc4cc(OCCOCCO)c(O)cc34)c(F)c2)c(=O)n(-c2ccc(F)cc2)n1C.

What is the InChIKey of N-[3-fluoro-4-[6-hydroxy-7-[2-(2-hydroxyethoxy)ethoxy]quinazolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide?

The InChIKey is QSXQXXSFBVFGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N5O7/c1-17-27(30(41)37(36(17)2)20-6-3-18(31)4-7-20)28(40)35-19-5-8-25(22(32)13-19)44-29-21-14-24(39)26(15-23(21)33-16-34-29)43-12-11-42-10-9-38/h3-8,13-16,38-39H,9-12H2,1-2H3,(H,35,40).

What are the key properties of N-[3-fluoro-4-[6-hydroxy-7-[2-(2-hydroxyethoxy)ethoxy]quinazolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide?

N-[3-fluoro-4-[6-hydroxy-7-[2-(2-hydroxyethoxy)ethoxy]quinazolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide has a molecular weight of 607.57 g/mol, XLogP of 3.84, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[6-hydroxy-7-[2-(2-hydroxyethoxy)ethoxy]quinazolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 146699656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).