N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide

C35H31F4N5O6 — CID 170694452

About N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide (PubChem CID 170694452) has the molecular formula C35H31F4N5O6 and a molecular weight of 693.65 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
• PubChem CID: 170694452
• Molecular Formula: C35H31F4N5O6
• Molecular Weight: 693.65 g/mol
• Exact Mass: 693.22
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4nccn(-c5ccc(C(F)(F)F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C35H31F4N5O6/c1-47-30-20-25-27(21-31(30)49-16-2-12-43-14-17-48-18-15-43)40-10-9-28(25)50-29-8-5-23(19-26(29)36)42-33(45)32-34(46)44(13-11-41-32)24-6-3-22(4-7-24)35(37,38)39/h3-11,13,19-21H,2,12,14-18H2,1H3,(H,42,45)
• InChIKey: KKYRAPGWZKVSRZ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 117.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.65
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide (CID 170694452) is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nccn(-c5ccc(C(F)(F)F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?

The InChIKey is KKYRAPGWZKVSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F4N5O6/c1-47-30-20-25-27(21-31(30)49-16-2-12-43-14-17-48-18-15-43)40-10-9-28(25)50-29-8-5-23(19-26(29)36)42-33(45)32-34(46)44(13-11-41-32)24-6-3-22(4-7-24)35(37,38)39/h3-11,13,19-21H,2,12,14-18H2,1H3,(H,42,45).

What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 693.65 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 170694452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).