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

C28H25F2N7O — CID 118032899

IUPAC(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)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(-c5ccc(F)cc5)cc34)CC2)nc1
InChIInChI=1S/C28H25F2N7O/c1-28(38,21-4-8-24(30)9-5-21)22-15-31-27(32-16-22)36-12-10-35(11-13-36)26-25-14-20(17-37(25)34-18-33-26)19-2-6-23(29)7-3-19/h2-9,14-18,38H,10-13H2,1H3/t28-/m0/s1
InChIKeyMPDVLCDGYNYLDZ-NDEPHWFRSA-N
MW513.55 g/mol
LogP4.05
Rot. Bonds5

About (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)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-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 118032899) has the molecular formula C28H25F2N7O and a molecular weight of 513.55 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)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-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
PubChem CID118032899
Molecular FormulaC28H25F2N7O
Molecular Weight513.55 g/mol
Exact Mass513.21
IUPAC Name(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)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(-c5ccc(F)cc5)cc34)CC2)nc1
InChIInChI=1S/C28H25F2N7O/c1-28(38,21-4-8-24(30)9-5-21)22-15-31-27(32-16-22)36-12-10-35(11-13-36)26-25-14-20(17-37(25)34-18-33-26)19-2-6-23(29)7-3-19/h2-9,14-18,38H,10-13H2,1H3/t28-/m0/s1
InChIKeyMPDVLCDGYNYLDZ-NDEPHWFRSA-N
XLogP4.05
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 118032899) is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)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(-c5ccc(F)cc5)cc34)CC2)nc1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The InChIKey is MPDVLCDGYNYLDZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H25F2N7O/c1-28(38,21-4-8-24(30)9-5-21)22-15-31-27(32-16-22)36-12-10-35(11-13-36)26-25-14-20(17-37(25)34-18-33-26)19-2-6-23(29)7-3-19/h2-9,14-18,38H,10-13H2,1H3/t28-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)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-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 513.55 g/mol, XLogP of 4.05, 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-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 118032899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).