5-[[[(2S)-2-[[1-(4-cyanobutyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide

C23H27FN8O4 — CID 143855504

About 5-[[[(2S)-2-[[1-(4-cyanobutyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide

5-[[[(2S)-2-[[1-(4-cyanobutyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 143855504) has the molecular formula C23H27FN8O4 and a molecular weight of 498.52 g/mol. Its IUPAC name is 5-[[[(2S)-2-[[1-(4-cyanobutyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[[(2S)-2-[[1-(4-cyanobutyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide
• PubChem CID: 143855504
• Molecular Formula: C23H27FN8O4
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.21
• IUPAC Name: 5-[[[(2S)-2-[[1-(4-cyanobutyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)c1nn(CCCCC#N)c2c(F)cccc12)C(=O)NCc1nnc(C(N)=O)o1
• InChI: InChI=1S/C23H27FN8O4/c1-23(2,3)18(21(35)27-12-15-29-30-22(36-15)19(26)33)28-20(34)16-13-8-7-9-14(24)17(13)32(31-16)11-6-4-5-10-25/h7-9,18H,4-6,11-12H2,1-3H3,(H2,26,33)(H,27,35)(H,28,34)/t18-/m1/s1
• InChIKey: UIAHCVAKODPAIN-GOSISDBHSA-N
• XLogP: 1.81
• TPSA: 181.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[[(2S)-2-[[1-(4-cyanobutyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide?

The IUPAC name of 5-[[[(2S)-2-[[1-(4-cyanobutyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide (CID 143855504) is 5-[[[(2S)-2-[[1-(4-cyanobutyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide.

What is the SMILES notation for 5-[[[(2S)-2-[[1-(4-cyanobutyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide?

The canonical SMILES for 5-[[[(2S)-2-[[1-(4-cyanobutyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(CCCCC#N)c2c(F)cccc12)C(=O)NCc1nnc(C(N)=O)o1.

What is the InChIKey of 5-[[[(2S)-2-[[1-(4-cyanobutyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide?

The InChIKey is UIAHCVAKODPAIN-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27FN8O4/c1-23(2,3)18(21(35)27-12-15-29-30-22(36-15)19(26)33)28-20(34)16-13-8-7-9-14(24)17(13)32(31-16)11-6-4-5-10-25/h7-9,18H,4-6,11-12H2,1-3H3,(H2,26,33)(H,27,35)(H,28,34)/t18-/m1/s1.

What are the key properties of 5-[[[(2S)-2-[[1-(4-cyanobutyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide?

5-[[[(2S)-2-[[1-(4-cyanobutyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 498.52 g/mol, XLogP of 1.81, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[(2S)-2-[[1-(4-cyanobutyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 143855504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).