butyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate

C35H29FN6O5 — CID 146638253

About butyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate

butyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate (PubChem CID 146638253) has the molecular formula C35H29FN6O5 and a molecular weight of 632.65 g/mol. Its IUPAC name is butyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate.

Molecular Properties

• Compound Name: butyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate
• PubChem CID: 146638253
• Molecular Formula: C35H29FN6O5
• Molecular Weight: 632.65 g/mol
• Exact Mass: 632.22
• IUPAC Name: butyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate
• SMILES: CCCCOC(=O)Cn1ncc2cc(-n3cccn3)c([C@H](C)Oc3cc4cc(F)ccc4nc3N3C(=O)c4ccccc4C3=O)cc21
• InChI: InChI=1S/C35H29FN6O5/c1-3-4-14-46-32(43)20-41-29-18-27(30(16-23(29)19-38-41)40-13-7-12-37-40)21(2)47-31-17-22-15-24(36)10-11-28(22)39-33(31)42-34(44)25-8-5-6-9-26(25)35(42)45/h5-13,15-19,21H,3-4,14,20H2,1-2H3/t21-/m0/s1
• InChIKey: FBCDURCJCPEFSR-NRFANRHFSA-N
• XLogP: 6.19
• TPSA: 121.44 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.65
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate?

The IUPAC name of butyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate (CID 146638253) is butyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate.

What is the SMILES notation for butyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate?

The canonical SMILES for butyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate is CCCCOC(=O)Cn1ncc2cc(-n3cccn3)c([C@H](C)Oc3cc4cc(F)ccc4nc3N3C(=O)c4ccccc4C3=O)cc21.

What is the InChIKey of butyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate?

The InChIKey is FBCDURCJCPEFSR-NRFANRHFSA-N. The full InChI is InChI=1S/C35H29FN6O5/c1-3-4-14-46-32(43)20-41-29-18-27(30(16-23(29)19-38-41)40-13-7-12-37-40)21(2)47-31-17-22-15-24(36)10-11-28(22)39-33(31)42-34(44)25-8-5-6-9-26(25)35(42)45/h5-13,15-19,21H,3-4,14,20H2,1-2H3/t21-/m0/s1.

What are the key properties of butyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate?

butyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate has a molecular weight of 632.65 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[6-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetate is sourced from PubChem (CID 146638253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).