1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]ethanol

C29H27FN8O2 — CID 167019498

About 1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]ethanol

1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 167019498) has the molecular formula C29H27FN8O2 and a molecular weight of 538.59 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]ethanol
• PubChem CID: 167019498
• Molecular Formula: C29H27FN8O2
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.22
• IUPAC Name: 1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]ethanol
• SMILES: CC(O)(c1ccc(F)cc1)c1cnc(N2CC=C(c3ncnn4cc(-c5cnn(C6COC6)c5)cc34)CC2)nc1
• InChI: InChI=1S/C29H27FN8O2/c1-29(39,22-2-4-24(30)5-3-22)23-12-31-28(32-13-23)36-8-6-19(7-9-36)27-26-10-20(14-38(26)35-18-33-27)21-11-34-37(15-21)25-16-40-17-25/h2-6,10-15,18,25,39H,7-9,16-17H2,1H3
• InChIKey: JRXAURZKFYVMPG-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 106.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]ethanol?

The IUPAC name of 1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]ethanol (CID 167019498) is 1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]ethanol.

What is the SMILES notation for 1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]ethanol?

The canonical SMILES for 1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]ethanol is CC(O)(c1ccc(F)cc1)c1cnc(N2CC=C(c3ncnn4cc(-c5cnn(C6COC6)c5)cc34)CC2)nc1.

What is the InChIKey of 1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]ethanol?

The InChIKey is JRXAURZKFYVMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN8O2/c1-29(39,22-2-4-24(30)5-3-22)23-12-31-28(32-13-23)36-8-6-19(7-9-36)27-26-10-20(14-38(26)35-18-33-27)21-11-34-37(15-21)25-16-40-17-25/h2-6,10-15,18,25,39H,7-9,16-17H2,1H3.

What are the key properties of 1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]ethanol?

1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 538.59 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 167019498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).