N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluorobenzamide

C29H34FN5O4 — CID 98372928

About N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluorobenzamide

N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluorobenzamide (PubChem CID 98372928) has the molecular formula C29H34FN5O4 and a molecular weight of 535.62 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluorobenzamide
• PubChem CID: 98372928
• Molecular Formula: C29H34FN5O4
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.26
• IUPAC Name: N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluorobenzamide
• SMILES: CC[C@H](C)N(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C29H34FN5O4/c1-5-20(2)35(29(37)21-6-8-22(30)9-7-21)19-28(36)34-16-14-33(15-17-34)27-13-12-25(31-32-27)24-11-10-23(38-3)18-26(24)39-4/h6-13,18,20H,5,14-17,19H2,1-4H3/t20-/m0/s1
• InChIKey: CZQWBHRYOIZNCM-FQEVSTJZSA-N
• XLogP: 3.89
• TPSA: 88.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluorobenzamide?

The IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluorobenzamide (CID 98372928) is N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluorobenzamide.

What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluorobenzamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluorobenzamide is CC[C@H](C)N(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)c1ccc(F)cc1.

What is the InChIKey of N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluorobenzamide?

The InChIKey is CZQWBHRYOIZNCM-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H34FN5O4/c1-5-20(2)35(29(37)21-6-8-22(30)9-7-21)19-28(36)34-16-14-33(15-17-34)27-13-12-25(31-32-27)24-11-10-23(38-3)18-26(24)39-4/h6-13,18,20H,5,14-17,19H2,1-4H3/t20-/m0/s1.

What are the key properties of N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluorobenzamide?

N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluorobenzamide has a molecular weight of 535.62 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluorobenzamide is sourced from PubChem (CID 98372928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).