N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanamide

C35H35F2N5O5 — CID 162656624

About N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanamide

N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanamide (PubChem CID 162656624) has the molecular formula C35H35F2N5O5 and a molecular weight of 643.69 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanamide
• PubChem CID: 162656624
• Molecular Formula: C35H35F2N5O5
• Molecular Weight: 643.69 g/mol
• Exact Mass: 643.26
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanamide
• SMILES: CCC(C(=O)Nc1ccc(Oc2ccnc3cc(OCCCN4CCCC4)c(OC)cc23)c(F)c1)c1nnc(-c2ccc(F)cc2)o1
• InChI: InChI=1S/C35H35F2N5O5/c1-3-25(35-41-40-34(47-35)22-7-9-23(36)10-8-22)33(43)39-24-11-12-30(27(37)19-24)46-29-13-14-38-28-21-32(31(44-2)20-26(28)29)45-18-6-17-42-15-4-5-16-42/h7-14,19-21,25H,3-6,15-18H2,1-2H3,(H,39,43)
• InChIKey: ROXQMTRANZGPJM-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 111.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.69
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanamide (CID 162656624) is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanamide.

What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanamide is CCC(C(=O)Nc1ccc(Oc2ccnc3cc(OCCCN4CCCC4)c(OC)cc23)c(F)c1)c1nnc(-c2ccc(F)cc2)o1.

What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanamide?

The InChIKey is ROXQMTRANZGPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N5O5/c1-3-25(35-41-40-34(47-35)22-7-9-23(36)10-8-22)33(43)39-24-11-12-30(27(37)19-24)46-29-13-14-38-28-21-32(31(44-2)20-26(28)29)45-18-6-17-42-15-4-5-16-42/h7-14,19-21,25H,3-6,15-18H2,1-2H3,(H,39,43).

What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanamide?

N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanamide has a molecular weight of 643.69 g/mol, XLogP of 7.36, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanamide is sourced from PubChem (CID 162656624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).