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

C28H28FN9O — CID 163256174

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

2-[4-[4-[1-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol (PubChem CID 163256174) has the molecular formula C28H28FN9O and a molecular weight of 525.59 g/mol. Its IUPAC name is 2-[4-[4-[1-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[4-[1-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol
• PubChem CID: 163256174
• Molecular Formula: C28H28FN9O
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.24
• IUPAC Name: 2-[4-[4-[1-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol
• SMILES: C[C@](N)(c1ccc(F)cc1)c1cnc(N2CC=C(c3ncnn4cc(-c5cnn(CCO)c5)cc34)CC2)nc1
• InChI: InChI=1S/C28H28FN9O/c1-28(30,22-2-4-24(29)5-3-22)23-14-31-27(32-15-23)36-8-6-19(7-9-36)26-25-12-20(17-38(25)35-18-33-26)21-13-34-37(16-21)10-11-39/h2-6,12-18,39H,7-11,30H2,1H3/t28-/m0/s1
• InChIKey: QZMTYQHJQALFIS-NDEPHWFRSA-N
• XLogP: 3.03
• TPSA: 123.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	3.03
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-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol?

The IUPAC name of 2-[4-[4-[1-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol (CID 163256174) is 2-[4-[4-[1-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol.

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

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

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

The InChIKey is QZMTYQHJQALFIS-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H28FN9O/c1-28(30,22-2-4-24(29)5-3-22)23-14-31-27(32-15-23)36-8-6-19(7-9-36)26-25-12-20(17-38(25)35-18-33-26)21-13-34-37(16-21)10-11-39/h2-6,12-18,39H,7-11,30H2,1H3/t28-/m0/s1.

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

2-[4-[4-[1-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol has a molecular weight of 525.59 g/mol, XLogP of 3.03, 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-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 163256174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).