3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-N-(2-methoxyphenyl)-1-methylpyrazole-4-carboxamide

C29H26FN5O5 — CID 139533579

About 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-N-(2-methoxyphenyl)-1-methylpyrazole-4-carboxamide

3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-N-(2-methoxyphenyl)-1-methylpyrazole-4-carboxamide (PubChem CID 139533579) has the molecular formula C29H26FN5O5 and a molecular weight of 543.56 g/mol. Its IUPAC name is 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-N-(2-methoxyphenyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-N-(2-methoxyphenyl)-1-methylpyrazole-4-carboxamide
• PubChem CID: 139533579
• Molecular Formula: C29H26FN5O5
• Molecular Weight: 543.56 g/mol
• Exact Mass: 543.19
• IUPAC Name: 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-N-(2-methoxyphenyl)-1-methylpyrazole-4-carboxamide
• SMILES: COc1ccccc1NC(=O)c1cn(C)nc1Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
• InChI: InChI=1S/C29H26FN5O5/c1-35-16-19(29(36)33-21-7-5-6-8-25(21)37-2)28(34-35)32-17-9-10-24(20(30)13-17)40-23-11-12-31-22-15-27(39-4)26(38-3)14-18(22)23/h5-16H,1-4H3,(H,32,34)(H,33,36)
• InChIKey: AHRQFYDINWPQSI-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 108.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.56
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-N-(2-methoxyphenyl)-1-methylpyrazole-4-carboxamide?

The IUPAC name of 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-N-(2-methoxyphenyl)-1-methylpyrazole-4-carboxamide (CID 139533579) is 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-N-(2-methoxyphenyl)-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-N-(2-methoxyphenyl)-1-methylpyrazole-4-carboxamide?

The canonical SMILES for 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-N-(2-methoxyphenyl)-1-methylpyrazole-4-carboxamide is COc1ccccc1NC(=O)c1cn(C)nc1Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1.

What is the InChIKey of 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-N-(2-methoxyphenyl)-1-methylpyrazole-4-carboxamide?

The InChIKey is AHRQFYDINWPQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O5/c1-35-16-19(29(36)33-21-7-5-6-8-25(21)37-2)28(34-35)32-17-9-10-24(20(30)13-17)40-23-11-12-31-22-15-27(39-4)26(38-3)14-18(22)23/h5-16H,1-4H3,(H,32,34)(H,33,36).

What are the key properties of 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-N-(2-methoxyphenyl)-1-methylpyrazole-4-carboxamide?

3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-N-(2-methoxyphenyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 543.56 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-N-(2-methoxyphenyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 139533579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).