N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxy-1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C29H23F4N5O5 — CID 122632950

About N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxy-1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxy-1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 122632950) has the molecular formula C29H23F4N5O5 and a molecular weight of 597.53 g/mol. Its IUPAC name is N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxy-1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxy-1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
• PubChem CID: 122632950
• Molecular Formula: C29H23F4N5O5
• Molecular Weight: 597.53 g/mol
• Exact Mass: 597.16
• IUPAC Name: N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxy-1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
• SMILES: CCOc1cn(-c2ccc(C(F)(F)F)cc2F)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cn1
• InChI: InChI=1S/C29H23F4N5O5/c1-4-42-25-15-38(21-7-5-16(11-19(21)30)29(31,32)33)37-27(25)28(39)36-26-8-6-17(14-35-26)43-22-9-10-34-20-13-24(41-3)23(40-2)12-18(20)22/h5-15H,4H2,1-3H3,(H,35,36,39)
• InChIKey: KJODGAPAPZCIKZ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.53
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxy-1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

The IUPAC name of N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxy-1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 122632950) is N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxy-1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxy-1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxy-1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is CCOc1cn(-c2ccc(C(F)(F)F)cc2F)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cn1.

What is the InChIKey of N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxy-1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

The InChIKey is KJODGAPAPZCIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N5O5/c1-4-42-25-15-38(21-7-5-16(11-19(21)30)29(31,32)33)37-27(25)28(39)36-26-8-6-17(14-35-26)43-22-9-10-34-20-13-24(41-3)23(40-2)12-18(20)22/h5-15H,4H2,1-3H3,(H,35,36,39).

What are the key properties of N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxy-1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?

N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxy-1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 597.53 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxy-1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 122632950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).