(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine

C26H24F4N10 — CID 118032981

IUPAC(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc([C@@](N)(c6ccc(F)cc6)C(F)(F)F)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H24F4N10/c1-37-14-18(11-35-37)17-10-22-23(34-16-36-40(22)15-17)38-6-8-39(9-7-38)24-32-12-20(13-33-24)25(31,26(28,29)30)19-2-4-21(27)5-3-19/h2-5,10-16H,6-9,31H2,1H3/t25-/m0/s1
InChIKeyAQAZMVVLAOLUPL-VWLOTQADSA-N
MW552.54 g/mol
LogP3.15
Rot. Bonds5

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

(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine (PubChem CID 118032981) has the molecular formula C26H24F4N10 and a molecular weight of 552.54 g/mol. Its IUPAC name is (1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine.

Molecular Properties

Compound Name(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
PubChem CID118032981
Molecular FormulaC26H24F4N10
Molecular Weight552.54 g/mol
Exact Mass552.21
IUPAC Name(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc([C@@](N)(c6ccc(F)cc6)C(F)(F)F)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H24F4N10/c1-37-14-18(11-35-37)17-10-22-23(34-16-36-40(22)15-17)38-6-8-39(9-7-38)24-32-12-20(13-33-24)25(31,26(28,29)30)19-2-4-21(27)5-3-19/h2-5,10-16H,6-9,31H2,1H3/t25-/m0/s1
InChIKeyAQAZMVVLAOLUPL-VWLOTQADSA-N
XLogP3.15
TPSA106.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.54
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The IUPAC name of (1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine (CID 118032981) is (1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine.
What is the SMILES notation for (1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The canonical SMILES for (1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine is Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](N)(c6ccc(F)cc6)C(F)(F)F)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of (1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The InChIKey is AQAZMVVLAOLUPL-VWLOTQADSA-N. The full InChI is InChI=1S/C26H24F4N10/c1-37-14-18(11-35-37)17-10-22-23(34-16-36-40(22)15-17)38-6-8-39(9-7-38)24-32-12-20(13-33-24)25(31,26(28,29)30)19-2-4-21(27)5-3-19/h2-5,10-16H,6-9,31H2,1H3/t25-/m0/s1.
What are the key properties of (1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine has a molecular weight of 552.54 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine is sourced from PubChem (CID 118032981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).