1-[(4-fluoroanilino)methyl]-N-[3-fluoro-4-[6-methoxy-7-(3-piperazin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]cyclopropane-1-carboxamide

C34H37F2N5O4 — CID 123833342

About 1-[(4-fluoroanilino)methyl]-N-[3-fluoro-4-[6-methoxy-7-(3-piperazin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]cyclopropane-1-carboxamide

1-[(4-fluoroanilino)methyl]-N-[3-fluoro-4-[6-methoxy-7-(3-piperazin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]cyclopropane-1-carboxamide (PubChem CID 123833342) has the molecular formula C34H37F2N5O4 and a molecular weight of 617.70 g/mol. Its IUPAC name is 1-[(4-fluoroanilino)methyl]-N-[3-fluoro-4-[6-methoxy-7-(3-piperazin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-fluoroanilino)methyl]-N-[3-fluoro-4-[6-methoxy-7-(3-piperazin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]cyclopropane-1-carboxamide
• PubChem CID: 123833342
• Molecular Formula: C34H37F2N5O4
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.28
• IUPAC Name: 1-[(4-fluoroanilino)methyl]-N-[3-fluoro-4-[6-methoxy-7-(3-piperazin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]cyclopropane-1-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(CNc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCNCC1
• InChI: InChI=1S/C34H37F2N5O4/c1-43-31-20-26-28(21-32(31)44-18-2-15-41-16-13-37-14-17-41)38-12-9-29(26)45-30-8-7-25(19-27(30)36)40-33(42)34(10-11-34)22-39-24-5-3-23(35)4-6-24/h3-9,12,19-21,37,39H,2,10-11,13-18,22H2,1H3,(H,40,42)
• InChIKey: LZEFCENIKWHYIS-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 96.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.70
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoroanilino)methyl]-N-[3-fluoro-4-[6-methoxy-7-(3-piperazin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[(4-fluoroanilino)methyl]-N-[3-fluoro-4-[6-methoxy-7-(3-piperazin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]cyclopropane-1-carboxamide (CID 123833342) is 1-[(4-fluoroanilino)methyl]-N-[3-fluoro-4-[6-methoxy-7-(3-piperazin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 1-[(4-fluoroanilino)methyl]-N-[3-fluoro-4-[6-methoxy-7-(3-piperazin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]cyclopropane-1-carboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(CNc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCNCC1.

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

The InChIKey is LZEFCENIKWHYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2N5O4/c1-43-31-20-26-28(21-32(31)44-18-2-15-41-16-13-37-14-17-41)38-12-9-29(26)45-30-8-7-25(19-27(30)36)40-33(42)34(10-11-34)22-39-24-5-3-23(35)4-6-24/h3-9,12,19-21,37,39H,2,10-11,13-18,22H2,1H3,(H,40,42).

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

1-[(4-fluoroanilino)methyl]-N-[3-fluoro-4-[6-methoxy-7-(3-piperazin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]cyclopropane-1-carboxamide has a molecular weight of 617.70 g/mol, XLogP of 5.82, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluoroanilino)methyl]-N-[3-fluoro-4-[6-methoxy-7-(3-piperazin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 123833342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).