N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-thiophen-2-ylimidazole-4-carboxamide

C33H34FN5O5S — CID 141406119

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

N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-thiophen-2-ylimidazole-4-carboxamide (PubChem CID 141406119) has the molecular formula C33H34FN5O5S and a molecular weight of 631.73 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-thiophen-2-ylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-thiophen-2-ylimidazole-4-carboxamide
• PubChem CID: 141406119
• Molecular Formula: C33H34FN5O5S
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.23
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-thiophen-2-ylimidazole-4-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5cccs5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C33H34FN5O5S/c1-21-31(37(2)33(41)39(21)30-8-6-17-45-30)32(40)36-22-9-10-27(24(34)18-22)44-26-11-12-35-25-20-29(28(42-3)19-23(25)26)43-16-7-15-38-13-4-5-14-38/h6,8-12,17-20H,4-5,7,13-16H2,1-3H3,(H,36,40)
• InChIKey: YMKYQJMTIRZDRL-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 99.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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]-3,5-dimethyl-2-oxo-1-thiophen-2-ylimidazole-4-carboxamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-thiophen-2-ylimidazole-4-carboxamide (CID 141406119) is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-thiophen-2-ylimidazole-4-carboxamide.

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

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-thiophen-2-ylimidazole-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5cccs5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCCC1.

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

The InChIKey is YMKYQJMTIRZDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O5S/c1-21-31(37(2)33(41)39(21)30-8-6-17-45-30)32(40)36-22-9-10-27(24(34)18-22)44-26-11-12-35-25-20-29(28(42-3)19-23(25)26)43-16-7-15-38-13-4-5-14-38/h6,8-12,17-20H,4-5,7,13-16H2,1-3H3,(H,36,40).

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

N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-thiophen-2-ylimidazole-4-carboxamide has a molecular weight of 631.73 g/mol, XLogP of 6.15, 11 rotatable bonds, 1 hydrogen bond donors, and 10 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]-3,5-dimethyl-2-oxo-1-thiophen-2-ylimidazole-4-carboxamide is sourced from PubChem (CID 141406119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).