(2S)-1-[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]propan-2-ol

C29H29FN8O2 — CID 163256152

About (2S)-1-[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]propan-2-ol

(2S)-1-[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]propan-2-ol (PubChem CID 163256152) has the molecular formula C29H29FN8O2 and a molecular weight of 540.60 g/mol. Its IUPAC name is (2S)-1-[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]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[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]propan-2-ol
• PubChem CID: 163256152
• Molecular Formula: C29H29FN8O2
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.24
• IUPAC Name: (2S)-1-[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]propan-2-ol
• SMILES: C[C@H](O)Cn1cc(-c2cc3c(C4=CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
• InChI: InChI=1S/C29H29FN8O2/c1-19(39)15-37-16-22(12-34-37)21-11-26-27(33-18-35-38(26)17-21)20-7-9-36(10-8-20)28-31-13-24(14-32-28)29(2,40)23-3-5-25(30)6-4-23/h3-7,11-14,16-19,39-40H,8-10,15H2,1-2H3/t19-,29-/m0/s1
• InChIKey: PRCZBFMFCJNZDD-SLQAJWMNSA-N
• XLogP: 3.45
• TPSA: 117.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[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]propan-2-ol?

The IUPAC name of (2S)-1-[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]propan-2-ol (CID 163256152) is (2S)-1-[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]propan-2-ol.

What is the SMILES notation for (2S)-1-[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]propan-2-ol?

The canonical SMILES for (2S)-1-[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]propan-2-ol is C[C@H](O)Cn1cc(-c2cc3c(C4=CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.

What is the InChIKey of (2S)-1-[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]propan-2-ol?

The InChIKey is PRCZBFMFCJNZDD-SLQAJWMNSA-N. The full InChI is InChI=1S/C29H29FN8O2/c1-19(39)15-37-16-22(12-34-37)21-11-26-27(33-18-35-38(26)17-21)20-7-9-36(10-8-20)28-31-13-24(14-32-28)29(2,40)23-3-5-25(30)6-4-23/h3-7,11-14,16-19,39-40H,8-10,15H2,1-2H3/t19-,29-/m0/s1.

What are the key properties of (2S)-1-[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]propan-2-ol?

(2S)-1-[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]propan-2-ol has a molecular weight of 540.60 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[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]propan-2-ol is sourced from PubChem (CID 163256152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).