3-[3-amino-4-bromo-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazol-1-yl]propane-1,2-diol

C21H18BrF4N5O3 — CID 71089794

About 3-[3-amino-4-bromo-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazol-1-yl]propane-1,2-diol

3-[3-amino-4-bromo-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazol-1-yl]propane-1,2-diol (PubChem CID 71089794) has the molecular formula C21H18BrF4N5O3 and a molecular weight of 544.30 g/mol. Its IUPAC name is 3-[3-amino-4-bromo-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazol-1-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[3-amino-4-bromo-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazol-1-yl]propane-1,2-diol
• PubChem CID: 71089794
• Molecular Formula: C21H18BrF4N5O3
• Molecular Weight: 544.30 g/mol
• Exact Mass: 543.05
• IUPAC Name: 3-[3-amino-4-bromo-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazol-1-yl]propane-1,2-diol
• SMILES: Nc1nn(CC(O)CO)c(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c1Br
• InChI: InChI=1S/C21H18BrF4N5O3/c22-17-18(30(29-19(17)27)9-15(33)10-32)20(34,21(24,25)26)12-1-6-16-11(7-12)8-28-31(16)14-4-2-13(23)3-5-14/h1-8,15,32-34H,9-10H2,(H2,27,29)
• InChIKey: FDQBPVAIUWTZGG-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 122.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.30
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-bromo-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazol-1-yl]propane-1,2-diol?

The IUPAC name of 3-[3-amino-4-bromo-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazol-1-yl]propane-1,2-diol (CID 71089794) is 3-[3-amino-4-bromo-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazol-1-yl]propane-1,2-diol.

What is the SMILES notation for 3-[3-amino-4-bromo-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazol-1-yl]propane-1,2-diol?

The canonical SMILES for 3-[3-amino-4-bromo-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazol-1-yl]propane-1,2-diol is Nc1nn(CC(O)CO)c(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c1Br.

What is the InChIKey of 3-[3-amino-4-bromo-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazol-1-yl]propane-1,2-diol?

The InChIKey is FDQBPVAIUWTZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF4N5O3/c22-17-18(30(29-19(17)27)9-15(33)10-32)20(34,21(24,25)26)12-1-6-16-11(7-12)8-28-31(16)14-4-2-13(23)3-5-14/h1-8,15,32-34H,9-10H2,(H2,27,29).

What are the key properties of 3-[3-amino-4-bromo-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazol-1-yl]propane-1,2-diol?

3-[3-amino-4-bromo-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazol-1-yl]propane-1,2-diol has a molecular weight of 544.30 g/mol, XLogP of 2.86, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-4-bromo-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 71089794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).