2-[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]-2-methylpropan-1-ol

C30H31FN8O2 — CID 163256185

About 2-[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]-2-methylpropan-1-ol

2-[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]-2-methylpropan-1-ol (PubChem CID 163256185) has the molecular formula C30H31FN8O2 and a molecular weight of 554.63 g/mol. Its IUPAC name is 2-[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]-2-methylpropan-1-ol.

Molecular Properties

• Compound Name: 2-[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]-2-methylpropan-1-ol
• PubChem CID: 163256185
• Molecular Formula: C30H31FN8O2
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.26
• IUPAC Name: 2-[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]-2-methylpropan-1-ol
• SMILES: CC(C)(CO)n1cc(-c2cc3c(C4=CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
• InChI: InChI=1S/C30H31FN8O2/c1-29(2,18-40)39-17-22(13-35-39)21-12-26-27(34-19-36-38(26)16-21)20-8-10-37(11-9-20)28-32-14-24(15-33-28)30(3,41)23-4-6-25(31)7-5-23/h4-8,12-17,19,40-41H,9-11,18H2,1-3H3/t30-/m0/s1
• InChIKey: ZRGQGARERBPROP-PMERELPUSA-N
• XLogP: 3.80
• TPSA: 117.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[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]-2-methylpropan-1-ol?

The IUPAC name of 2-[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]-2-methylpropan-1-ol (CID 163256185) is 2-[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]-2-methylpropan-1-ol.

What is the SMILES notation for 2-[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]-2-methylpropan-1-ol?

The canonical SMILES for 2-[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]-2-methylpropan-1-ol is CC(C)(CO)n1cc(-c2cc3c(C4=CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.

What is the InChIKey of 2-[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]-2-methylpropan-1-ol?

The InChIKey is ZRGQGARERBPROP-PMERELPUSA-N. The full InChI is InChI=1S/C30H31FN8O2/c1-29(2,18-40)39-17-22(13-35-39)21-12-26-27(34-19-36-38(26)16-21)20-8-10-37(11-9-20)28-32-14-24(15-33-28)30(3,41)23-4-6-25(31)7-5-23/h4-8,12-17,19,40-41H,9-11,18H2,1-3H3/t30-/m0/s1.

What are the key properties of 2-[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]-2-methylpropan-1-ol?

2-[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]-2-methylpropan-1-ol has a molecular weight of 554.63 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]-2-methylpropan-1-ol is sourced from PubChem (CID 163256185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).