(2S)-1-[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol

C26H26FN9OS — CID 118032939

IUPAC(2S)-1-[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol
SMILESC[C@H](O)Cn1cc(-c2cc3c(N4CCN(c5ncc(Sc6ccccc6F)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H26FN9OS/c1-18(37)14-35-15-20(11-31-35)19-10-23-25(30-17-32-36(23)16-19)33-6-8-34(9-7-33)26-28-12-21(13-29-26)38-24-5-3-2-4-22(24)27/h2-5,10-13,15-18,37H,6-9,14H2,1H3/t18-/m0/s1
InChIKeySZUWOLFQYJESDM-SFHVURJKSA-N
MW531.62 g/mol
LogP3.38
Rot. Bonds7

About (2S)-1-[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol

(2S)-1-[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol (PubChem CID 118032939) has the molecular formula C26H26FN9OS and a molecular weight of 531.62 g/mol. Its IUPAC name is (2S)-1-[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol
PubChem CID118032939
Molecular FormulaC26H26FN9OS
Molecular Weight531.62 g/mol
Exact Mass531.20
IUPAC Name(2S)-1-[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol
SMILESC[C@H](O)Cn1cc(-c2cc3c(N4CCN(c5ncc(Sc6ccccc6F)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H26FN9OS/c1-18(37)14-35-15-20(11-31-35)19-10-23-25(30-17-32-36(23)16-19)33-6-8-34(9-7-33)26-28-12-21(13-29-26)38-24-5-3-2-4-22(24)27/h2-5,10-13,15-18,37H,6-9,14H2,1H3/t18-/m0/s1
InChIKeySZUWOLFQYJESDM-SFHVURJKSA-N
XLogP3.38
TPSA100.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2S)-1-[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol (CID 118032939) is (2S)-1-[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol is C[C@H](O)Cn1cc(-c2cc3c(N4CCN(c5ncc(Sc6ccccc6F)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of (2S)-1-[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol?
The InChIKey is SZUWOLFQYJESDM-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26FN9OS/c1-18(37)14-35-15-20(11-31-35)19-10-23-25(30-17-32-36(23)16-19)33-6-8-34(9-7-33)26-28-12-21(13-29-26)38-24-5-3-2-4-22(24)27/h2-5,10-13,15-18,37H,6-9,14H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-1-[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol?
(2S)-1-[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol has a molecular weight of 531.62 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 118032939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).