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

C28H26FN7O — CID 118032875

IUPAC(1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[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(-c5ccccc5)cc34)CC2)nc1
InChIInChI=1S/C28H26FN7O/c1-28(37,22-7-9-24(29)10-8-22)23-16-30-27(31-17-23)35-13-11-34(12-14-35)26-25-15-21(18-36(25)33-19-32-26)20-5-3-2-4-6-20/h2-10,15-19,37H,11-14H2,1H3/t28-/m0/s1
InChIKeyYWSJCLQQBSHJBQ-NDEPHWFRSA-N
MW495.56 g/mol
LogP3.91
Rot. Bonds5

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

(1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 118032875) has the molecular formula C28H26FN7O and a molecular weight of 495.56 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[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-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethanol
PubChem CID118032875
Molecular FormulaC28H26FN7O
Molecular Weight495.56 g/mol
Exact Mass495.22
IUPAC Name(1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[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(-c5ccccc5)cc34)CC2)nc1
InChIInChI=1S/C28H26FN7O/c1-28(37,22-7-9-24(29)10-8-22)23-16-30-27(31-17-23)35-13-11-34(12-14-35)26-25-15-21(18-36(25)33-19-32-26)20-5-3-2-4-6-20/h2-10,15-19,37H,11-14H2,1H3/t28-/m0/s1
InChIKeyYWSJCLQQBSHJBQ-NDEPHWFRSA-N
XLogP3.91
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[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-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 118032875) is (1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[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-phenylpyrrolo[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-phenylpyrrolo[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(-c5ccccc5)cc34)CC2)nc1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethanol?
The InChIKey is YWSJCLQQBSHJBQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H26FN7O/c1-28(37,22-7-9-24(29)10-8-22)23-16-30-27(31-17-23)35-13-11-34(12-14-35)26-25-15-21(18-36(25)33-19-32-26)20-5-3-2-4-6-20/h2-10,15-19,37H,11-14H2,1H3/t28-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethanol?
(1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 495.56 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 118032875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).