1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide

C35H34ClF2N5O5 — CID 141406115

About 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide

1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide (PubChem CID 141406115) has the molecular formula C35H34ClF2N5O5 and a molecular weight of 678.14 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide
• PubChem CID: 141406115
• Molecular Formula: C35H34ClF2N5O5
• Molecular Weight: 678.14 g/mol
• Exact Mass: 677.22
• IUPAC Name: 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccc(F)c(Cl)c5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C35H34ClF2N5O5/c1-21-33(41(2)35(45)43(21)23-8-9-26(37)25(36)18-23)34(44)40-22-7-10-30(27(38)17-22)48-29-11-12-39-28-20-32(31(46-3)19-24(28)29)47-16-6-15-42-13-4-5-14-42/h7-12,17-20H,4-6,13-16H2,1-3H3,(H,40,44)
• InChIKey: PXHZLACJJAYQHH-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 99.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.14
LogP ≤ 5	6.88
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 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide?

The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide (CID 141406115) is 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide.

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

The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccc(F)c(Cl)c5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCCC1.

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

The InChIKey is PXHZLACJJAYQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClF2N5O5/c1-21-33(41(2)35(45)43(21)23-8-9-26(37)25(36)18-23)34(44)40-22-7-10-30(27(38)17-22)48-29-11-12-39-28-20-32(31(46-3)19-24(28)29)47-16-6-15-42-13-4-5-14-42/h7-12,17-20H,4-6,13-16H2,1-3H3,(H,40,44).

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

1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide has a molecular weight of 678.14 g/mol, XLogP of 6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide is sourced from PubChem (CID 141406115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).