4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzonitrile

C36H41N9O3 — CID 175984115

About 4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzonitrile

4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzonitrile (PubChem CID 175984115) has the molecular formula C36H41N9O3 and a molecular weight of 647.78 g/mol. Its IUPAC name is 4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzonitrile
• PubChem CID: 175984115
• Molecular Formula: C36H41N9O3
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.33
• IUPAC Name: 4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzonitrile
• SMILES: CC(c1nc(C2CN(C(=O)c3cnn(Cc4ccc(C#N)cc4)c3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)no1)n1ccc(C2CCCC2)n1
• InChI: InChI=1S/C36H41N9O3/c1-23(45-13-12-30(40-45)26-6-4-5-7-26)32-39-31(41-48-32)29-19-42(20-36(29)21-43(22-36)34(47)28-14-35(28,2)3)33(46)27-16-38-44(18-27)17-25-10-8-24(15-37)9-11-25/h8-13,16,18,23,26,28-29H,4-7,14,17,19-22H2,1-3H3/t23?,28-,29?/m1/s1
• InChIKey: RJIIXDVZXHMBMA-WERSCWLPSA-N
• XLogP: 4.76
• TPSA: 138.97 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzonitrile (CID 175984115) is 4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzonitrile is CC(c1nc(C2CN(C(=O)c3cnn(Cc4ccc(C#N)cc4)c3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)no1)n1ccc(C2CCCC2)n1.

What is the InChIKey of 4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzonitrile?

The InChIKey is RJIIXDVZXHMBMA-WERSCWLPSA-N. The full InChI is InChI=1S/C36H41N9O3/c1-23(45-13-12-30(40-45)26-6-4-5-7-26)32-39-31(41-48-32)29-19-42(20-36(29)21-43(22-36)34(47)28-14-35(28,2)3)33(46)27-16-38-44(18-27)17-25-10-8-24(15-37)9-11-25/h8-13,16,18,23,26,28-29H,4-7,14,17,19-22H2,1-3H3/t23?,28-,29?/m1/s1.

What are the key properties of 4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzonitrile?

4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 647.78 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 175984115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).