(1R)-1-[4-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]phenyl]-1-(4-fluorophenyl)ethanol

C33H32FN5O — CID 159544356

About (1R)-1-[4-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]phenyl]-1-(4-fluorophenyl)ethanol

(1R)-1-[4-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]phenyl]-1-(4-fluorophenyl)ethanol (PubChem CID 159544356) has the molecular formula C33H32FN5O and a molecular weight of 533.65 g/mol. Its IUPAC name is (1R)-1-[4-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]phenyl]-1-(4-fluorophenyl)ethanol.

Molecular Properties

• Compound Name: (1R)-1-[4-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]phenyl]-1-(4-fluorophenyl)ethanol
• PubChem CID: 159544356
• Molecular Formula: C33H32FN5O
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.26
• IUPAC Name: (1R)-1-[4-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]phenyl]-1-(4-fluorophenyl)ethanol
• SMILES: C[C@](O)(c1ccc(F)cc1)c1ccc(N2CCN(c3ncnn4cc(-c5ccc(C6CC6)cc5)cc34)CC2)cc1
• InChI: InChI=1S/C33H32FN5O/c1-33(40,27-8-12-29(34)13-9-27)28-10-14-30(15-11-28)37-16-18-38(19-17-37)32-31-20-26(21-39(31)36-22-35-32)25-6-4-24(5-7-25)23-2-3-23/h4-15,20-23,40H,2-3,16-19H2,1H3/t33-/m0/s1
• InChIKey: MEPMBFLYEBXHRJ-XIFFEERXSA-N
• XLogP: 6.00
• TPSA: 56.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]phenyl]-1-(4-fluorophenyl)ethanol?

The IUPAC name of (1R)-1-[4-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]phenyl]-1-(4-fluorophenyl)ethanol (CID 159544356) is (1R)-1-[4-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]phenyl]-1-(4-fluorophenyl)ethanol.

What is the SMILES notation for (1R)-1-[4-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]phenyl]-1-(4-fluorophenyl)ethanol?

The canonical SMILES for (1R)-1-[4-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]phenyl]-1-(4-fluorophenyl)ethanol is C[C@](O)(c1ccc(F)cc1)c1ccc(N2CCN(c3ncnn4cc(-c5ccc(C6CC6)cc5)cc34)CC2)cc1.

What is the InChIKey of (1R)-1-[4-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]phenyl]-1-(4-fluorophenyl)ethanol?

The InChIKey is MEPMBFLYEBXHRJ-XIFFEERXSA-N. The full InChI is InChI=1S/C33H32FN5O/c1-33(40,27-8-12-29(34)13-9-27)28-10-14-30(15-11-28)37-16-18-38(19-17-37)32-31-20-26(21-39(31)36-22-35-32)25-6-4-24(5-7-25)23-2-3-23/h4-15,20-23,40H,2-3,16-19H2,1H3/t33-/m0/s1.

What are the key properties of (1R)-1-[4-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]phenyl]-1-(4-fluorophenyl)ethanol?

(1R)-1-[4-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]phenyl]-1-(4-fluorophenyl)ethanol has a molecular weight of 533.65 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[4-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]phenyl]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 159544356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).