5-[[[(2S)-2-[[6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide

C26H27F2N7O4 — CID 58124540

About 5-[[[(2S)-2-[[6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide

5-[[[(2S)-2-[[6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 58124540) has the molecular formula C26H27F2N7O4 and a molecular weight of 539.54 g/mol. Its IUPAC name is 5-[[[(2S)-2-[[6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[[(2S)-2-[[6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide
• PubChem CID: 58124540
• Molecular Formula: C26H27F2N7O4
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.21
• IUPAC Name: 5-[[[(2S)-2-[[6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide
• SMILES: Cc1cc2c(C(=O)N[C@H](C(=O)NCc3nnc(C(N)=O)o3)C(C)(C)C)nn(Cc3ccc(F)cc3)c2cc1F
• InChI: InChI=1S/C26H27F2N7O4/c1-13-9-16-18(10-17(13)28)35(12-14-5-7-15(27)8-6-14)34-20(16)23(37)31-21(26(2,3)4)24(38)30-11-19-32-33-25(39-19)22(29)36/h5-10,21H,11-12H2,1-4H3,(H2,29,36)(H,30,38)(H,31,37)/t21-/m1/s1
• InChIKey: LQIPSOSFYMXYIN-OAQYLSRUSA-N
• XLogP: 2.61
• TPSA: 158.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[[(2S)-2-[[6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide?

The IUPAC name of 5-[[[(2S)-2-[[6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide (CID 58124540) is 5-[[[(2S)-2-[[6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide.

What is the SMILES notation for 5-[[[(2S)-2-[[6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide?

The canonical SMILES for 5-[[[(2S)-2-[[6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide is Cc1cc2c(C(=O)N[C@H](C(=O)NCc3nnc(C(N)=O)o3)C(C)(C)C)nn(Cc3ccc(F)cc3)c2cc1F.

What is the InChIKey of 5-[[[(2S)-2-[[6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide?

The InChIKey is LQIPSOSFYMXYIN-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27F2N7O4/c1-13-9-16-18(10-17(13)28)35(12-14-5-7-15(27)8-6-14)34-20(16)23(37)31-21(26(2,3)4)24(38)30-11-19-32-33-25(39-19)22(29)36/h5-10,21H,11-12H2,1-4H3,(H2,29,36)(H,30,38)(H,31,37)/t21-/m1/s1.

What are the key properties of 5-[[[(2S)-2-[[6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide?

5-[[[(2S)-2-[[6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 539.54 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[(2S)-2-[[6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 58124540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).