N-[(2R)-butan-2-yl]-2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide

C28H32FN5O3 — CID 93157275

About N-[(2R)-butan-2-yl]-2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide

N-[(2R)-butan-2-yl]-2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide (PubChem CID 93157275) has the molecular formula C28H32FN5O3 and a molecular weight of 505.59 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide
• PubChem CID: 93157275
• Molecular Formula: C28H32FN5O3
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.25
• IUPAC Name: N-[(2R)-butan-2-yl]-2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide
• SMILES: CC[C@@H](C)N(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)c1ccccc1F
• InChI: InChI=1S/C28H32FN5O3/c1-4-20(2)34(28(36)23-10-5-6-11-24(23)29)19-27(35)33-16-14-32(15-17-33)26-13-12-25(30-31-26)21-8-7-9-22(18-21)37-3/h5-13,18,20H,4,14-17,19H2,1-3H3/t20-/m1/s1
• InChIKey: UBAVQNOGEMPBFV-HXUWFJFHSA-N
• XLogP: 3.88
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide?

The IUPAC name of N-[(2R)-butan-2-yl]-2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide (CID 93157275) is N-[(2R)-butan-2-yl]-2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide.

What is the SMILES notation for N-[(2R)-butan-2-yl]-2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide?

The canonical SMILES for N-[(2R)-butan-2-yl]-2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide is CC[C@@H](C)N(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)c1ccccc1F.

What is the InChIKey of N-[(2R)-butan-2-yl]-2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide?

The InChIKey is UBAVQNOGEMPBFV-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H32FN5O3/c1-4-20(2)34(28(36)23-10-5-6-11-24(23)29)19-27(35)33-16-14-32(15-17-33)26-13-12-25(30-31-26)21-8-7-9-22(18-21)37-3/h5-13,18,20H,4,14-17,19H2,1-3H3/t20-/m1/s1.

What are the key properties of N-[(2R)-butan-2-yl]-2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide?

N-[(2R)-butan-2-yl]-2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 505.59 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 93157275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).