5-[1-[7-chloro-2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzamide

C29H18ClF2N5O4 — CID 146592122

About 5-[1-[7-chloro-2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzamide

5-[1-[7-chloro-2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzamide (PubChem CID 146592122) has the molecular formula C29H18ClF2N5O4 and a molecular weight of 573.94 g/mol. Its IUPAC name is 5-[1-[7-chloro-2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzamide.

Molecular Properties

• Compound Name: 5-[1-[7-chloro-2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzamide
• PubChem CID: 146592122
• Molecular Formula: C29H18ClF2N5O4
• Molecular Weight: 573.94 g/mol
• Exact Mass: 573.10
• IUPAC Name: 5-[1-[7-chloro-2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzamide
• SMILES: CC(Oc1cc2cc(F)c(Cl)cc2nc1N1C(=O)c2ccccc2C1=O)c1cc(C(N)=O)c(F)cc1-n1cccn1
• InChI: InChI=1S/C29H18ClF2N5O4/c1-14(18-11-19(26(33)38)21(31)13-24(18)36-8-4-7-34-36)41-25-10-15-9-22(32)20(30)12-23(15)35-27(25)37-28(39)16-5-2-3-6-17(16)29(37)40/h2-14H,1H3,(H2,33,38)
• InChIKey: RCJJFUPSBOAKES-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 120.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.94
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[7-chloro-2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzamide?

The IUPAC name of 5-[1-[7-chloro-2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzamide (CID 146592122) is 5-[1-[7-chloro-2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzamide.

What is the SMILES notation for 5-[1-[7-chloro-2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzamide?

The canonical SMILES for 5-[1-[7-chloro-2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzamide is CC(Oc1cc2cc(F)c(Cl)cc2nc1N1C(=O)c2ccccc2C1=O)c1cc(C(N)=O)c(F)cc1-n1cccn1.

What is the InChIKey of 5-[1-[7-chloro-2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzamide?

The InChIKey is RCJJFUPSBOAKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClF2N5O4/c1-14(18-11-19(26(33)38)21(31)13-24(18)36-8-4-7-34-36)41-25-10-15-9-22(32)20(30)12-23(15)35-27(25)37-28(39)16-5-2-3-6-17(16)29(37)40/h2-14H,1H3,(H2,33,38).

What are the key properties of 5-[1-[7-chloro-2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzamide?

5-[1-[7-chloro-2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzamide has a molecular weight of 573.94 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[7-chloro-2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 146592122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).