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

C30H28F4N4O3 — CID 24957240

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

3-[6-pyrrolidin-1-yl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol (PubChem CID 24957240) has the molecular formula C30H28F4N4O3 and a molecular weight of 568.57 g/mol. Its IUPAC name is 3-[6-pyrrolidin-1-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-pyrrolidin-1-yl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol
• PubChem CID: 24957240
• Molecular Formula: C30H28F4N4O3
• Molecular Weight: 568.57 g/mol
• Exact Mass: 568.21
• IUPAC Name: 3-[6-pyrrolidin-1-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(N3CCCC3)cc21
• InChI: InChI=1S/C30H28F4N4O3/c31-21-4-6-22(7-5-21)38-27-10-3-20(13-19(27)15-35-38)29(41,30(32,33)34)26-17-37(16-24(40)18-39)28-14-23(8-9-25(26)28)36-11-1-2-12-36/h3-10,13-15,17,24,39-41H,1-2,11-12,16,18H2
• InChIKey: POQBWIIVYQNDRM-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 86.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-pyrrolidin-1-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-pyrrolidin-1-yl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propane-1,2-diol (CID 24957240) is 3-[6-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-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(N3CCCC3)cc21.

What is the InChIKey of 3-[6-pyrrolidin-1-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 POQBWIIVYQNDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N4O3/c31-21-4-6-22(7-5-21)38-27-10-3-20(13-19(27)15-35-38)29(41,30(32,33)34)26-17-37(16-24(40)18-39)28-14-23(8-9-25(26)28)36-11-1-2-12-36/h3-10,13-15,17,24,39-41H,1-2,11-12,16,18H2.

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

3-[6-pyrrolidin-1-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 568.57 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-pyrrolidin-1-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 24957240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).