N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-phenyltriazole-4-carboxamide

C32H31FN6O4 — CID 127051406

About N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-phenyltriazole-4-carboxamide

N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-phenyltriazole-4-carboxamide (PubChem CID 127051406) has the molecular formula C32H31FN6O4 and a molecular weight of 582.64 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-phenyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-phenyltriazole-4-carboxamide
• PubChem CID: 127051406
• Molecular Formula: C32H31FN6O4
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.24
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-phenyltriazole-4-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4cn(-c5ccccc5)nn4)cc3F)ccnc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C32H31FN6O4/c1-41-30-19-24-26(20-31(30)42-17-7-16-38-14-5-6-15-38)34-13-12-28(24)43-29-11-10-22(18-25(29)33)35-32(40)27-21-39(37-36-27)23-8-3-2-4-9-23/h2-4,8-13,18-21H,5-7,14-17H2,1H3,(H,35,40)
• InChIKey: XNYSSRPRUJTTQT-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 103.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	5.87
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]-1-phenyltriazole-4-carboxamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-phenyltriazole-4-carboxamide (CID 127051406) is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-phenyltriazole-4-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-phenyltriazole-4-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-phenyltriazole-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cn(-c5ccccc5)nn4)cc3F)ccnc2cc1OCCCN1CCCC1.

What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-phenyltriazole-4-carboxamide?

The InChIKey is XNYSSRPRUJTTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O4/c1-41-30-19-24-26(20-31(30)42-17-7-16-38-14-5-6-15-38)34-13-12-28(24)43-29-11-10-22(18-25(29)33)35-32(40)27-21-39(37-36-27)23-8-3-2-4-9-23/h2-4,8-13,18-21H,5-7,14-17H2,1H3,(H,35,40).

What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-phenyltriazole-4-carboxamide?

N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-phenyltriazole-4-carboxamide has a molecular weight of 582.64 g/mol, XLogP of 5.87, 11 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]-1-phenyltriazole-4-carboxamide is sourced from PubChem (CID 127051406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).