6-[(3S,4R)-3-[(5S)-4-acetyl-5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile

C31H32ClFN6O3 — CID 58295123

About 6-[(3S,4R)-3-[(5S)-4-acetyl-5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile

6-[(3S,4R)-3-[(5S)-4-acetyl-5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile (PubChem CID 58295123) has the molecular formula C31H32ClFN6O3 and a molecular weight of 591.09 g/mol. Its IUPAC name is 6-[(3S,4R)-3-[(5S)-4-acetyl-5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(3S,4R)-3-[(5S)-4-acetyl-5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile
• PubChem CID: 58295123
• Molecular Formula: C31H32ClFN6O3
• Molecular Weight: 591.09 g/mol
• Exact Mass: 590.22
• IUPAC Name: 6-[(3S,4R)-3-[(5S)-4-acetyl-5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile
• SMILES: COc1ccc([C@@H]2CN(c3ccc(C#N)nn3)C[C@H]2C(=O)N2CCC[C@@H](c3ccc(Cl)cc3)N(C(C)=O)CC2)c(F)c1
• InChI: InChI=1S/C31H32ClFN6O3/c1-20(40)39-15-14-37(13-3-4-29(39)21-5-7-22(32)8-6-21)31(41)27-19-38(30-12-9-23(17-34)35-36-30)18-26(27)25-11-10-24(42-2)16-28(25)33/h5-12,16,26-27,29H,3-4,13-15,18-19H2,1-2H3/t26-,27+,29-/m0/s1
• InChIKey: PROLVKGUAFHZPX-GKRYNVPLSA-N
• XLogP: 4.58
• TPSA: 102.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.09
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-3-[(5S)-4-acetyl-5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile?

The IUPAC name of 6-[(3S,4R)-3-[(5S)-4-acetyl-5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile (CID 58295123) is 6-[(3S,4R)-3-[(5S)-4-acetyl-5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile.

What is the SMILES notation for 6-[(3S,4R)-3-[(5S)-4-acetyl-5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile?

The canonical SMILES for 6-[(3S,4R)-3-[(5S)-4-acetyl-5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile is COc1ccc([C@@H]2CN(c3ccc(C#N)nn3)C[C@H]2C(=O)N2CCC[C@@H](c3ccc(Cl)cc3)N(C(C)=O)CC2)c(F)c1.

What is the InChIKey of 6-[(3S,4R)-3-[(5S)-4-acetyl-5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile?

The InChIKey is PROLVKGUAFHZPX-GKRYNVPLSA-N. The full InChI is InChI=1S/C31H32ClFN6O3/c1-20(40)39-15-14-37(13-3-4-29(39)21-5-7-22(32)8-6-21)31(41)27-19-38(30-12-9-23(17-34)35-36-30)18-26(27)25-11-10-24(42-2)16-28(25)33/h5-12,16,26-27,29H,3-4,13-15,18-19H2,1-2H3/t26-,27+,29-/m0/s1.

What are the key properties of 6-[(3S,4R)-3-[(5S)-4-acetyl-5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile?

6-[(3S,4R)-3-[(5S)-4-acetyl-5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile has a molecular weight of 591.09 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S,4R)-3-[(5S)-4-acetyl-5-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile is sourced from PubChem (CID 58295123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).