(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol

C27H28FN9O — CID 118032909

About (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol

(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol (PubChem CID 118032909) has the molecular formula C27H28FN9O and a molecular weight of 513.58 g/mol. Its IUPAC name is (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol.

Molecular Properties

• Compound Name: (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol
• PubChem CID: 118032909
• Molecular Formula: C27H28FN9O
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.24
• IUPAC Name: (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol
• SMILES: CCn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
• InChI: InChI=1S/C27H28FN9O/c1-3-36-16-20(13-32-36)19-12-24-25(31-18-33-37(24)17-19)34-8-10-35(11-9-34)26-29-14-22(15-30-26)27(2,38)21-4-6-23(28)7-5-21/h4-7,12-18,38H,3,8-11H2,1-2H3/t27-/m0/s1
• InChIKey: NFVYFQANSTVZCL-MHZLTWQESA-N
• XLogP: 3.12
• TPSA: 100.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol?

The IUPAC name of (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol (CID 118032909) is (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol.

What is the SMILES notation for (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol?

The canonical SMILES for (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol is CCn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.

What is the InChIKey of (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol?

The InChIKey is NFVYFQANSTVZCL-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28FN9O/c1-3-36-16-20(13-32-36)19-12-24-25(31-18-33-37(24)17-19)34-8-10-35(11-9-34)26-29-14-22(15-30-26)27(2,38)21-4-6-23(28)7-5-21/h4-7,12-18,38H,3,8-11H2,1-2H3/t27-/m0/s1.

What are the key properties of (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol?

(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol has a molecular weight of 513.58 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 118032909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).