trans-(1S,2S)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol

C30H29FN8O2 — CID 167019495

About trans-(1S,2S)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol

trans-(1S,2S)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol (PubChem CID 167019495) has the molecular formula C30H29FN8O2 and a molecular weight of 552.61 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol
• PubChem CID: 167019495
• Molecular Formula: C30H29FN8O2
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.24
• IUPAC Name: trans-(1S,2S)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol
• SMILES: CC(O)(c1ccc(F)cc1)c1cnc(C2=CCN(c3ncnn4cc(-c5cnn([C@H]6CC[C@@H]6O)c5)cc34)CC2)nc1
• InChI: InChI=1S/C30H29FN8O2/c1-30(41,22-2-4-24(31)5-3-22)23-14-32-28(33-15-23)19-8-10-37(11-9-19)29-26-12-20(16-39(26)36-18-34-29)21-13-35-38(17-21)25-6-7-27(25)40/h2-5,8,12-18,25,27,40-41H,6-7,9-11H2,1H3/t25-,27-,30?/m0/s1
• InChIKey: WNGGNEDRNGUOHV-FJQNPZFOSA-N
• XLogP: 3.77
• TPSA: 117.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of trans-(1S,2S)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol (CID 167019495) is trans-(1S,2S)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol.

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

The canonical SMILES for trans-(1S,2S)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol is CC(O)(c1ccc(F)cc1)c1cnc(C2=CCN(c3ncnn4cc(-c5cnn([C@H]6CC[C@@H]6O)c5)cc34)CC2)nc1.

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

The InChIKey is WNGGNEDRNGUOHV-FJQNPZFOSA-N. The full InChI is InChI=1S/C30H29FN8O2/c1-30(41,22-2-4-24(31)5-3-22)23-14-32-28(33-15-23)19-8-10-37(11-9-19)29-26-12-20(16-39(26)36-18-34-29)21-13-35-38(17-21)25-6-7-27(25)40/h2-5,8,12-18,25,27,40-41H,6-7,9-11H2,1H3/t25-,27-,30?/m0/s1.

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

trans-(1S,2S)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol has a molecular weight of 552.61 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol is sourced from PubChem (CID 167019495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).