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

C28H21F2N5O5 — CID 156759179

About 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

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 156759179) has the molecular formula C28H21F2N5O5 and a molecular weight of 545.50 g/mol. Its IUPAC name is 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: 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: 156759179
• Molecular Formula: C28H21F2N5O5
• Molecular Weight: 545.50 g/mol
• Exact Mass: 545.15
• IUPAC Name: 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: COc1cc2ncnc(Oc3ccc(NC(=O)c4ccn(-c5ccc(F)cc5C)n4)cc3F)c2c2c1OCCO2
• InChI: InChI=1S/C28H21F2N5O5/c1-15-11-16(29)3-5-21(15)35-8-7-19(34-35)27(36)33-17-4-6-22(18(30)12-17)40-28-24-20(31-14-32-28)13-23(37-2)25-26(24)39-10-9-38-25/h3-8,11-14H,9-10H2,1-2H3,(H,33,36)
• InChIKey: SJANLCILVMTLNN-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.50
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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 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 156759179) is 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 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 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 COc1cc2ncnc(Oc3ccc(NC(=O)c4ccn(-c5ccc(F)cc5C)n4)cc3F)c2c2c1OCCO2.

What is the InChIKey of 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 SJANLCILVMTLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N5O5/c1-15-11-16(29)3-5-21(15)35-8-7-19(34-35)27(36)33-17-4-6-22(18(30)12-17)40-28-24-20(31-14-32-28)13-23(37-2)25-26(24)39-10-9-38-25/h3-8,11-14H,9-10H2,1-2H3,(H,33,36).

What are the key properties of 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?

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 545.50 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 156759179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).