3-[2-(4-fluorophenyl)ethenyl]-4-hydroxy-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-indazole-5-carboxamide

C21H22FN3O3 — CID 136629913

About 3-[2-(4-fluorophenyl)ethenyl]-4-hydroxy-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-indazole-5-carboxamide

3-[2-(4-fluorophenyl)ethenyl]-4-hydroxy-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-indazole-5-carboxamide (PubChem CID 136629913) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethenyl]-4-hydroxy-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(4-fluorophenyl)ethenyl]-4-hydroxy-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-indazole-5-carboxamide
• PubChem CID: 136629913
• Molecular Formula: C21H22FN3O3
• Molecular Weight: 383.42 g/mol
• Exact Mass: 383.16
• IUPAC Name: 3-[2-(4-fluorophenyl)ethenyl]-4-hydroxy-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-indazole-5-carboxamide
• SMILES: CC(C)[C@@H](CO)NC(=O)c1ccc2[nH]nc(C=Cc3ccc(F)cc3)c2c1O
• InChI: InChI=1S/C21H22FN3O3/c1-12(2)18(11-26)23-21(28)15-8-10-17-19(20(15)27)16(24-25-17)9-5-13-3-6-14(22)7-4-13/h3-10,12,18,26-27H,11H2,1-2H3,(H,23,28)(H,24,25)/t18-/m1/s1
• InChIKey: CQOYTGJMIOLSEZ-GOSISDBHSA-N
• XLogP: 3.32
• TPSA: 98.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.42
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethenyl]-4-hydroxy-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-indazole-5-carboxamide?

The IUPAC name of 3-[2-(4-fluorophenyl)ethenyl]-4-hydroxy-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-indazole-5-carboxamide (CID 136629913) is 3-[2-(4-fluorophenyl)ethenyl]-4-hydroxy-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-indazole-5-carboxamide.

What is the SMILES notation for 3-[2-(4-fluorophenyl)ethenyl]-4-hydroxy-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-indazole-5-carboxamide?

The canonical SMILES for 3-[2-(4-fluorophenyl)ethenyl]-4-hydroxy-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-indazole-5-carboxamide is CC(C)[C@@H](CO)NC(=O)c1ccc2[nH]nc(C=Cc3ccc(F)cc3)c2c1O.

What is the InChIKey of 3-[2-(4-fluorophenyl)ethenyl]-4-hydroxy-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-indazole-5-carboxamide?

The InChIKey is CQOYTGJMIOLSEZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-12(2)18(11-26)23-21(28)15-8-10-17-19(20(15)27)16(24-25-17)9-5-13-3-6-14(22)7-4-13/h3-10,12,18,26-27H,11H2,1-2H3,(H,23,28)(H,24,25)/t18-/m1/s1.

What are the key properties of 3-[2-(4-fluorophenyl)ethenyl]-4-hydroxy-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-indazole-5-carboxamide?

3-[2-(4-fluorophenyl)ethenyl]-4-hydroxy-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-indazole-5-carboxamide has a molecular weight of 383.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-fluorophenyl)ethenyl]-4-hydroxy-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 136629913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).