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

C26H26FN9O — CID 118032881

IUPAC(2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc([C@@H](CO)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H26FN9O/c1-33-14-21(13-31-33)19-10-24-25(30-17-32-36(24)15-19)34-6-8-35(9-7-34)26-28-11-20(12-29-26)23(16-37)18-2-4-22(27)5-3-18/h2-5,10-15,17,23,37H,6-9,16H2,1H3/t23-/m0/s1
InChIKeyWVAQQQZEQSHCRV-QHCPKHFHSA-N
MW499.55 g/mol
LogP2.51
Rot. Bonds6

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

(2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 118032881) has the molecular formula C26H26FN9O and a molecular weight of 499.55 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
PubChem CID118032881
Molecular FormulaC26H26FN9O
Molecular Weight499.55 g/mol
Exact Mass499.22
IUPAC Name(2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc([C@@H](CO)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H26FN9O/c1-33-14-21(13-31-33)19-10-24-25(30-17-32-36(24)15-19)34-6-8-35(9-7-34)26-28-11-20(12-29-26)23(16-37)18-2-4-22(27)5-3-18/h2-5,10-15,17,23,37H,6-9,16H2,1H3/t23-/m0/s1
InChIKeyWVAQQQZEQSHCRV-QHCPKHFHSA-N
XLogP2.51
TPSA100.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-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 (2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The IUPAC name of (2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 118032881) is (2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-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 (2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The canonical SMILES for (2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@H](CO)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of (2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The InChIKey is WVAQQQZEQSHCRV-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26FN9O/c1-33-14-21(13-31-33)19-10-24-25(30-17-32-36(24)15-19)34-6-8-35(9-7-34)26-28-11-20(12-29-26)23(16-37)18-2-4-22(27)5-3-18/h2-5,10-15,17,23,37H,6-9,16H2,1H3/t23-/m0/s1.
What are the key properties of (2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
(2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 499.55 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 118032881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).