3-[6-[[3-(1,3-dioxolan-2-yl)-2-(2-fluorophenyl)propyl]amino]pyridazin-3-yl]benzamide

C23H23FN4O3 — CID 53496351

IUPAC3-[6-[[3-(1,3-dioxolan-2-yl)-2-(2-fluorophenyl)propyl]amino]pyridazin-3-yl]benzamide
SMILESNC(=O)c1cccc(-c2ccc(NCC(CC3OCCO3)c3ccccc3F)nn2)c1
InChIInChI=1S/C23H23FN4O3/c24-19-7-2-1-6-18(19)17(13-22-30-10-11-31-22)14-26-21-9-8-20(27-28-21)15-4-3-5-16(12-15)23(25)29/h1-9,12,17,22H,10-11,13-14H2,(H2,25,29)(H,26,28)
InChIKeyFKUILWNJICKYQL-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.34
Rot. Bonds8

About 3-[6-[[3-(1,3-dioxolan-2-yl)-2-(2-fluorophenyl)propyl]amino]pyridazin-3-yl]benzamide

3-[6-[[3-(1,3-dioxolan-2-yl)-2-(2-fluorophenyl)propyl]amino]pyridazin-3-yl]benzamide (PubChem CID 53496351) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 3-[6-[[3-(1,3-dioxolan-2-yl)-2-(2-fluorophenyl)propyl]amino]pyridazin-3-yl]benzamide.

Molecular Properties

Compound Name3-[6-[[3-(1,3-dioxolan-2-yl)-2-(2-fluorophenyl)propyl]amino]pyridazin-3-yl]benzamide
PubChem CID53496351
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name3-[6-[[3-(1,3-dioxolan-2-yl)-2-(2-fluorophenyl)propyl]amino]pyridazin-3-yl]benzamide
SMILESNC(=O)c1cccc(-c2ccc(NCC(CC3OCCO3)c3ccccc3F)nn2)c1
InChIInChI=1S/C23H23FN4O3/c24-19-7-2-1-6-18(19)17(13-22-30-10-11-31-22)14-26-21-9-8-20(27-28-21)15-4-3-5-16(12-15)23(25)29/h1-9,12,17,22H,10-11,13-14H2,(H2,25,29)(H,26,28)
InChIKeyFKUILWNJICKYQL-UHFFFAOYSA-N
XLogP3.34
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-(1,3-dioxolan-2-yl)-2-(2-fluorophenyl)propyl]amino]pyridazin-3-yl]benzamide?
The IUPAC name of 3-[6-[[3-(1,3-dioxolan-2-yl)-2-(2-fluorophenyl)propyl]amino]pyridazin-3-yl]benzamide (CID 53496351) is 3-[6-[[3-(1,3-dioxolan-2-yl)-2-(2-fluorophenyl)propyl]amino]pyridazin-3-yl]benzamide.
What is the SMILES notation for 3-[6-[[3-(1,3-dioxolan-2-yl)-2-(2-fluorophenyl)propyl]amino]pyridazin-3-yl]benzamide?
The canonical SMILES for 3-[6-[[3-(1,3-dioxolan-2-yl)-2-(2-fluorophenyl)propyl]amino]pyridazin-3-yl]benzamide is NC(=O)c1cccc(-c2ccc(NCC(CC3OCCO3)c3ccccc3F)nn2)c1.
What is the InChIKey of 3-[6-[[3-(1,3-dioxolan-2-yl)-2-(2-fluorophenyl)propyl]amino]pyridazin-3-yl]benzamide?
The InChIKey is FKUILWNJICKYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c24-19-7-2-1-6-18(19)17(13-22-30-10-11-31-22)14-26-21-9-8-20(27-28-21)15-4-3-5-16(12-15)23(25)29/h1-9,12,17,22H,10-11,13-14H2,(H2,25,29)(H,26,28).
What are the key properties of 3-[6-[[3-(1,3-dioxolan-2-yl)-2-(2-fluorophenyl)propyl]amino]pyridazin-3-yl]benzamide?
3-[6-[[3-(1,3-dioxolan-2-yl)-2-(2-fluorophenyl)propyl]amino]pyridazin-3-yl]benzamide has a molecular weight of 422.46 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[3-(1,3-dioxolan-2-yl)-2-(2-fluorophenyl)propyl]amino]pyridazin-3-yl]benzamide is sourced from PubChem (CID 53496351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).