N-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methoxy-6-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide

C38H39F2N5O7 — CID 168842808

About N-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methoxy-6-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide

N-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methoxy-6-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide (PubChem CID 168842808) has the molecular formula C38H39F2N5O7 and a molecular weight of 715.75 g/mol. Its IUPAC name is N-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methoxy-6-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methoxy-6-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide
• PubChem CID: 168842808
• Molecular Formula: C38H39F2N5O7
• Molecular Weight: 715.75 g/mol
• Exact Mass: 715.28
• IUPAC Name: N-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methoxy-6-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide
• SMILES: COc1ccc(CNc2cc(OC)c(C(=O)Nc3cc(F)c(Oc4ccnc5cc(OCCCN6CCOCC6)c(OC)cc45)cc3F)cn2)cc1
• InChI: InChI=1S/C38H39F2N5O7/c1-47-25-7-5-24(6-8-25)22-42-37-21-33(48-2)27(23-43-37)38(46)44-31-18-29(40)34(19-28(31)39)52-32-9-10-41-30-20-36(35(49-3)17-26(30)32)51-14-4-11-45-12-15-50-16-13-45/h5-10,17-21,23H,4,11-16,22H2,1-3H3,(H,42,43)(H,44,46)
• InChIKey: YEOUAFQWPWBVEI-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 125.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.75
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
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-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methoxy-6-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide?

The IUPAC name of N-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methoxy-6-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide (CID 168842808) is N-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methoxy-6-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide.

What is the SMILES notation for N-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methoxy-6-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide?

The canonical SMILES for N-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methoxy-6-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide is COc1ccc(CNc2cc(OC)c(C(=O)Nc3cc(F)c(Oc4ccnc5cc(OCCCN6CCOCC6)c(OC)cc45)cc3F)cn2)cc1.

What is the InChIKey of N-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methoxy-6-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide?

The InChIKey is YEOUAFQWPWBVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F2N5O7/c1-47-25-7-5-24(6-8-25)22-42-37-21-33(48-2)27(23-43-37)38(46)44-31-18-29(40)34(19-28(31)39)52-32-9-10-41-30-20-36(35(49-3)17-26(30)32)51-14-4-11-45-12-15-50-16-13-45/h5-10,17-21,23H,4,11-16,22H2,1-3H3,(H,42,43)(H,44,46).

What are the key properties of N-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methoxy-6-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide?

N-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methoxy-6-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide has a molecular weight of 715.75 g/mol, XLogP of 6.69, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methoxy-6-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 168842808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).