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

C25H24FN9O — CID 118032866

IUPAC(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESC[C@](O)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cn[nH]c5)cc34)CC2)nc1
InChIInChI=1S/C25H24FN9O/c1-25(36,19-2-4-21(26)5-3-19)20-13-27-24(28-14-20)34-8-6-33(7-9-34)23-22-10-17(18-11-30-31-12-18)15-35(22)32-16-29-23/h2-5,10-16,36H,6-9H2,1H3,(H,30,31)/t25-/m0/s1
InChIKeyHTIOELJVBGXYQR-VWLOTQADSA-N
MW485.53 g/mol
LogP2.63
Rot. Bonds5

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

(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 118032866) has the molecular formula C25H24FN9O and a molecular weight of 485.53 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
PubChem CID118032866
Molecular FormulaC25H24FN9O
Molecular Weight485.53 g/mol
Exact Mass485.21
IUPAC Name(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESC[C@](O)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cn[nH]c5)cc34)CC2)nc1
InChIInChI=1S/C25H24FN9O/c1-25(36,19-2-4-21(26)5-3-19)20-13-27-24(28-14-20)34-8-6-33(7-9-34)23-22-10-17(18-11-30-31-12-18)15-35(22)32-16-29-23/h2-5,10-16,36H,6-9H2,1H3,(H,30,31)/t25-/m0/s1
InChIKeyHTIOELJVBGXYQR-VWLOTQADSA-N
XLogP2.63
TPSA111.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 118032866) is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is C[C@](O)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cn[nH]c5)cc34)CC2)nc1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The InChIKey is HTIOELJVBGXYQR-VWLOTQADSA-N. The full InChI is InChI=1S/C25H24FN9O/c1-25(36,19-2-4-21(26)5-3-19)20-13-27-24(28-14-20)34-8-6-33(7-9-34)23-22-10-17(18-11-30-31-12-18)15-35(22)32-16-29-23/h2-5,10-16,36H,6-9H2,1H3,(H,30,31)/t25-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 485.53 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 118032866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).