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

C30H29FN8O3 — CID 163256145

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

(3S,4R)-4-[4-[4-[1-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol (PubChem CID 163256145) has the molecular formula C30H29FN8O3 and a molecular weight of 568.61 g/mol. Its IUPAC name is (3S,4R)-4-[4-[4-[1-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol.

Molecular Properties

• Compound Name: (3S,4R)-4-[4-[4-[1-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol
• PubChem CID: 163256145
• Molecular Formula: C30H29FN8O3
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.23
• IUPAC Name: (3S,4R)-4-[4-[4-[1-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol
• SMILES: C[C@](O)(c1ccc(F)cc1)c1cnc(N2CC=C(c3ncnn4cc(-c5cnn([C@@H]6COC[C@H]6O)c5)cc34)CC2)nc1
• InChI: InChI=1S/C30H29FN8O3/c1-30(41,22-2-4-24(31)5-3-22)23-12-32-29(33-13-23)37-8-6-19(7-9-37)28-25-10-20(14-38(25)36-18-34-28)21-11-35-39(15-21)26-16-42-17-27(26)40/h2-6,10-15,18,26-27,40-41H,7-9,16-17H2,1H3/t26-,27-,30+/m1/s1
• InChIKey: HICOPIZMVCBCLK-ZKKGZRQESA-N
• XLogP: 3.00
• TPSA: 126.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-4-[4-[4-[1-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol (CID 163256145) is (3S,4R)-4-[4-[4-[1-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol.

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

The canonical SMILES for (3S,4R)-4-[4-[4-[1-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol is C[C@](O)(c1ccc(F)cc1)c1cnc(N2CC=C(c3ncnn4cc(-c5cnn([C@@H]6COC[C@H]6O)c5)cc34)CC2)nc1.

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

The InChIKey is HICOPIZMVCBCLK-ZKKGZRQESA-N. The full InChI is InChI=1S/C30H29FN8O3/c1-30(41,22-2-4-24(31)5-3-22)23-12-32-29(33-13-23)37-8-6-19(7-9-37)28-25-10-20(14-38(25)36-18-34-28)21-11-35-39(15-21)26-16-42-17-27(26)40/h2-6,10-15,18,26-27,40-41H,7-9,16-17H2,1H3/t26-,27-,30+/m1/s1.

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

(3S,4R)-4-[4-[4-[1-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol has a molecular weight of 568.61 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-[4-[4-[1-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol is sourced from PubChem (CID 163256145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).