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

C28H31F2N5O2 — CID 93158116

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

N-[(2R)-butan-2-yl]-4-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (PubChem CID 93158116) has the molecular formula C28H31F2N5O2 and a molecular weight of 507.59 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-4-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-4-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
• PubChem CID: 93158116
• Molecular Formula: C28H31F2N5O2
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.24
• IUPAC Name: N-[(2R)-butan-2-yl]-4-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)c1ccc(F)cc1
• InChI: InChI=1S/C28H31F2N5O2/c1-3-20(2)35(28(37)22-7-11-24(30)12-8-22)19-27(36)34-16-4-15-33(17-18-34)26-14-13-25(31-32-26)21-5-9-23(29)10-6-21/h5-14,20H,3-4,15-19H2,1-2H3/t20-/m1/s1
• InChIKey: VVBMSFPPVBTWNO-HXUWFJFHSA-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-[(2R)-butan-2-yl]-4-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?

The IUPAC name of N-[(2R)-butan-2-yl]-4-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (CID 93158116) is N-[(2R)-butan-2-yl]-4-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-[(2R)-butan-2-yl]-4-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?

The canonical SMILES for N-[(2R)-butan-2-yl]-4-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)c1ccc(F)cc1.

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

The InChIKey is VVBMSFPPVBTWNO-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H31F2N5O2/c1-3-20(2)35(28(37)22-7-11-24(30)12-8-22)19-27(36)34-16-4-15-33(17-18-34)26-14-13-25(31-32-26)21-5-9-23(29)10-6-21/h5-14,20H,3-4,15-19H2,1-2H3/t20-/m1/s1.

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

N-[(2R)-butan-2-yl]-4-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-[(2R)-butan-2-yl]-4-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 93158116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).