3-[6-(1H-pyrazol-5-yl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol

C29H23F4N5O3 — CID 24962741

About 3-[6-(1H-pyrazol-5-yl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol

3-[6-(1H-pyrazol-5-yl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol (PubChem CID 24962741) has the molecular formula C29H23F4N5O3 and a molecular weight of 565.53 g/mol. Its IUPAC name is 3-[6-(1H-pyrazol-5-yl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[6-(1H-pyrazol-5-yl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol
• PubChem CID: 24962741
• Molecular Formula: C29H23F4N5O3
• Molecular Weight: 565.53 g/mol
• Exact Mass: 565.17
• IUPAC Name: 3-[6-(1H-pyrazol-5-yl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol
• SMILES: OCC(O)Cn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccc(-c3ccn[nH]3)cc21
• InChI: InChI=1S/C29H23F4N5O3/c30-20-3-5-21(6-4-20)38-26-8-2-19(11-18(26)13-35-38)28(41,29(31,32)33)24-15-37(14-22(40)16-39)27-12-17(1-7-23(24)27)25-9-10-34-36-25/h1-13,15,22,39-41H,14,16H2,(H,34,36)
• InChIKey: HHPBXONFGOTBED-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 112.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.53
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1H-pyrazol-5-yl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol?

The IUPAC name of 3-[6-(1H-pyrazol-5-yl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol (CID 24962741) is 3-[6-(1H-pyrazol-5-yl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol.

What is the SMILES notation for 3-[6-(1H-pyrazol-5-yl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol?

The canonical SMILES for 3-[6-(1H-pyrazol-5-yl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol is OCC(O)Cn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccc(-c3ccn[nH]3)cc21.

What is the InChIKey of 3-[6-(1H-pyrazol-5-yl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol?

The InChIKey is HHPBXONFGOTBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N5O3/c30-20-3-5-21(6-4-20)38-26-8-2-19(11-18(26)13-35-38)28(41,29(31,32)33)24-15-37(14-22(40)16-39)27-12-17(1-7-23(24)27)25-9-10-34-36-25/h1-13,15,22,39-41H,14,16H2,(H,34,36).

What are the key properties of 3-[6-(1H-pyrazol-5-yl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol?

3-[6-(1H-pyrazol-5-yl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol has a molecular weight of 565.53 g/mol, XLogP of 4.66, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(1H-pyrazol-5-yl)-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol is sourced from PubChem (CID 24962741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).