N-[(2S)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

C28H31F2N5O2 — CID 93158129

About N-[(2S)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

N-[(2S)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (PubChem CID 93158129) has the molecular formula C28H31F2N5O2 and a molecular weight of 507.59 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
• PubChem CID: 93158129
• Molecular Formula: C28H31F2N5O2
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.24
• IUPAC Name: N-[(2S)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
• SMILES: CC[C@H](C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)c1cccc(F)c1
• InChI: InChI=1S/C28H31F2N5O2/c1-3-20(2)35(28(37)22-6-4-7-24(30)18-22)19-27(36)34-15-5-14-33(16-17-34)26-13-12-25(31-32-26)21-8-10-23(29)11-9-21/h4,6-13,18,20H,3,5,14-17,19H2,1-2H3/t20-/m0/s1
• InChIKey: IAOWDYDFWIEOEO-FQEVSTJZSA-N
• XLogP: 4.40
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?

The IUPAC name of N-[(2S)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (CID 93158129) is N-[(2S)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

What is the SMILES notation for N-[(2S)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is CC[C@H](C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)c1cccc(F)c1.

What is the InChIKey of N-[(2S)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?

The InChIKey is IAOWDYDFWIEOEO-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31F2N5O2/c1-3-20(2)35(28(37)22-6-4-7-24(30)18-22)19-27(36)34-15-5-14-33(16-17-34)26-13-12-25(31-32-26)21-8-10-23(29)11-9-21/h4,6-13,18,20H,3,5,14-17,19H2,1-2H3/t20-/m0/s1.

What are the key properties of N-[(2S)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?

N-[(2S)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide has a molecular weight of 507.59 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 93158129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).