4-ethoxy-N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxamide

C30H25F2N5O6 — CID 148962814

About 4-ethoxy-N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxamide

4-ethoxy-N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxamide (PubChem CID 148962814) has the molecular formula C30H25F2N5O6 and a molecular weight of 589.56 g/mol. Its IUPAC name is 4-ethoxy-N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxamide
• PubChem CID: 148962814
• Molecular Formula: C30H25F2N5O6
• Molecular Weight: 589.56 g/mol
• Exact Mass: 589.18
• IUPAC Name: 4-ethoxy-N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxamide
• SMILES: CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ncnc3cc(OC)c4c(c23)OCCO4)c(F)c1
• InChI: InChI=1S/C30H25F2N5O6/c1-4-40-24-14-37(21-7-5-17(31)11-16(21)2)36-26(24)29(38)35-18-6-8-22(19(32)12-18)43-30-25-20(33-15-34-30)13-23(39-3)27-28(25)42-10-9-41-27/h5-8,11-15H,4,9-10H2,1-3H3,(H,35,38)
• InChIKey: PSDQOGUZVMUJBL-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.56
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxamide?

The IUPAC name of 4-ethoxy-N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxamide (CID 148962814) is 4-ethoxy-N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxamide.

What is the SMILES notation for 4-ethoxy-N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxamide?

The canonical SMILES for 4-ethoxy-N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxamide is CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ncnc3cc(OC)c4c(c23)OCCO4)c(F)c1.

What is the InChIKey of 4-ethoxy-N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxamide?

The InChIKey is PSDQOGUZVMUJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N5O6/c1-4-40-24-14-37(21-7-5-17(31)11-16(21)2)36-26(24)29(38)35-18-6-8-22(19(32)12-18)43-30-25-20(33-15-34-30)13-23(39-3)27-28(25)42-10-9-41-27/h5-8,11-15H,4,9-10H2,1-3H3,(H,35,38).

What are the key properties of 4-ethoxy-N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxamide?

4-ethoxy-N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxamide has a molecular weight of 589.56 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 148962814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).