4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide

C38H44FN7O5 — CID 171345613

About 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide

4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide (PubChem CID 171345613) has the molecular formula C38H44FN7O5 and a molecular weight of 697.81 g/mol. Its IUPAC name is 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide
• PubChem CID: 171345613
• Molecular Formula: C38H44FN7O5
• Molecular Weight: 697.81 g/mol
• Exact Mass: 697.34
• IUPAC Name: 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide
• SMILES: Cn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(Nc2ccc(Oc3ccnc4cc(OCCCN5CCOCC5)c(C(N)=O)cc34)c(F)c2)n1
• InChI: InChI=1S/C38H44FN7O5/c1-45-22-29(37(48)43-38-19-23-13-24(20-38)15-25(14-23)21-38)36(44-45)42-26-3-4-33(30(39)16-26)51-32-5-6-41-31-18-34(28(35(40)47)17-27(31)32)50-10-2-7-46-8-11-49-12-9-46/h3-6,16-18,22-25H,2,7-15,19-21H2,1H3,(H2,40,47)(H,42,44)(H,43,48)
• InChIKey: UCVANHUKFPDFGC-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 145.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.81
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
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 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide?

The IUPAC name of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide (CID 171345613) is 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide.

What is the SMILES notation for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide?

The canonical SMILES for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide is Cn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(Nc2ccc(Oc3ccnc4cc(OCCCN5CCOCC5)c(C(N)=O)cc34)c(F)c2)n1.

What is the InChIKey of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide?

The InChIKey is UCVANHUKFPDFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44FN7O5/c1-45-22-29(37(48)43-38-19-23-13-24(20-38)15-25(14-23)21-38)36(44-45)42-26-3-4-33(30(39)16-26)51-32-5-6-41-31-18-34(28(35(40)47)17-27(31)32)50-10-2-7-46-8-11-49-12-9-46/h3-6,16-18,22-25H,2,7-15,19-21H2,1H3,(H2,40,47)(H,42,44)(H,43,48).

What are the key properties of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide?

4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide has a molecular weight of 697.81 g/mol, XLogP of 5.54, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide is sourced from PubChem (CID 171345613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).