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

C33H34ClFN6O3 — CID 76744555

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

6-[3-[5-(4-chlorophenyl)-4-(cyclopropanecarbonyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile (PubChem CID 76744555) has the molecular formula C33H34ClFN6O3 and a molecular weight of 617.13 g/mol. Its IUPAC name is 6-[3-[5-(4-chlorophenyl)-4-(cyclopropanecarbonyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[3-[5-(4-chlorophenyl)-4-(cyclopropanecarbonyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile
• PubChem CID: 76744555
• Molecular Formula: C33H34ClFN6O3
• Molecular Weight: 617.13 g/mol
• Exact Mass: 616.24
• IUPAC Name: 6-[3-[5-(4-chlorophenyl)-4-(cyclopropanecarbonyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile
• SMILES: COc1ccc(C2CN(c3ccc(C#N)nn3)CC2C(=O)N2CCCC(c3ccc(Cl)cc3)N(C(=O)C3CC3)CC2)c(F)c1
• InChI: InChI=1S/C33H34ClFN6O3/c1-44-25-11-12-26(29(35)17-25)27-19-40(31-13-10-24(18-36)37-38-31)20-28(27)33(43)39-14-2-3-30(21-6-8-23(34)9-7-21)41(16-15-39)32(42)22-4-5-22/h6-13,17,22,27-28,30H,2-5,14-16,19-20H2,1H3
• InChIKey: GFYXYAMDOIUUAF-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 102.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.13
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[3-[5-(4-chlorophenyl)-4-(cyclopropanecarbonyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile (CID 76744555) is 6-[3-[5-(4-chlorophenyl)-4-(cyclopropanecarbonyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile.

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

The canonical SMILES for 6-[3-[5-(4-chlorophenyl)-4-(cyclopropanecarbonyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile is COc1ccc(C2CN(c3ccc(C#N)nn3)CC2C(=O)N2CCCC(c3ccc(Cl)cc3)N(C(=O)C3CC3)CC2)c(F)c1.

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

The InChIKey is GFYXYAMDOIUUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClFN6O3/c1-44-25-11-12-26(29(35)17-25)27-19-40(31-13-10-24(18-36)37-38-31)20-28(27)33(43)39-14-2-3-30(21-6-8-23(34)9-7-21)41(16-15-39)32(42)22-4-5-22/h6-13,17,22,27-28,30H,2-5,14-16,19-20H2,1H3.

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

6-[3-[5-(4-chlorophenyl)-4-(cyclopropanecarbonyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile has a molecular weight of 617.13 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[5-(4-chlorophenyl)-4-(cyclopropanecarbonyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile is sourced from PubChem (CID 76744555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).