(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

C28H25F2N7O — CID 118032900

IUPAC(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-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(-c5cccc(F)c5)cc34)CC2)nc1
InChIInChI=1S/C28H25F2N7O/c1-28(38,21-5-7-23(29)8-6-21)22-15-31-27(32-16-22)36-11-9-35(10-12-36)26-25-14-20(17-37(25)34-18-33-26)19-3-2-4-24(30)13-19/h2-8,13-18,38H,9-12H2,1H3/t28-/m0/s1
InChIKeyMTUXMZZUCBJWLH-NDEPHWFRSA-N
MW513.55 g/mol
LogP4.05
Rot. Bonds5

About (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-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-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 118032900) 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-(3-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-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
PubChem CID118032900
Molecular FormulaC28H25F2N7O
Molecular Weight513.55 g/mol
Exact Mass513.21
IUPAC Name(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-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(-c5cccc(F)c5)cc34)CC2)nc1
InChIInChI=1S/C28H25F2N7O/c1-28(38,21-5-7-23(29)8-6-21)22-15-31-27(32-16-22)36-11-9-35(10-12-36)26-25-14-20(17-37(25)34-18-33-26)19-3-2-4-24(30)13-19/h2-8,13-18,38H,9-12H2,1H3/t28-/m0/s1
InChIKeyMTUXMZZUCBJWLH-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-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol with MolForge

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Related Compounds

Jnj-42396302
CID 51352628
2-(7-(4-Fluoro-3-(pyridin-3-yl)phenyl)imidazo[1,2-b][1,2,4]triazin-3-yl)propan-2-ol
CID 10154823
2-(7-(4-Fluoro-3-(pyridin-4-yl)phenyl)imidazo[1,2-b][1,2,4]triazin-3-yl)propan-2-ol
CID 10154824
2-(7-(3-(3,5-Difluoropyridin-2-yl)-4-fluorophenyl)imidazo[1,2-b][1,2,4]triazin-3-yl)propan-2-ol
CID 10271398
5-(7-(4-((1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-2-fluorophenol
CID 46879449
3-[7-[2-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 46880138
2-fluoro-5-(7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880217
7-[2-(1-Imidazolyl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455594
2-(7-(4-Fluoro-3-(5-fluoropyridin-2-yl)phenyl)imidazo[1,2-b][1,2,4]triazin-3-yl)propan-2-ol
CID 9969198
2-(7-(4-Fluoro-3-(3-fluoropyridin-2-yl)phenyl)imidazo[1,2-b][1,2,4]triazin-3-yl)propan-2-ol
CID 10133554
(3S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-3-ol
CID 71007225
(3-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)phenyl)methanol
CID 71451823

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-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-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 118032900) is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-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-(3-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-(3-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(-c5cccc(F)c5)cc34)CC2)nc1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The InChIKey is MTUXMZZUCBJWLH-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H25F2N7O/c1-28(38,21-5-7-23(29)8-6-21)22-15-31-27(32-16-22)36-11-9-35(10-12-36)26-25-14-20(17-37(25)34-18-33-26)19-3-2-4-24(30)13-19/h2-8,13-18,38H,9-12H2,1H3/t28-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(3-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-(3-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-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 118032900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).