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

C26H25F2N9O — CID 118032925

IUPAC(1S)-1-(2,6-difluorophenyl)-1-[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@](C)(O)c6c(F)cccc6F)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H25F2N9O/c1-26(38,23-20(27)4-3-5-21(23)28)19-12-29-25(30-13-19)36-8-6-35(7-9-36)24-22-10-17(15-37(22)33-16-31-24)18-11-32-34(2)14-18/h3-5,10-16,38H,6-9H2,1-2H3/t26-/m0/s1
InChIKeyMKRLXBDUSJQDTA-SANMLTNESA-N
MW517.54 g/mol
LogP2.78
Rot. Bonds5

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

(1S)-1-(2,6-difluorophenyl)-1-[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 118032925) has the molecular formula C26H25F2N9O and a molecular weight of 517.54 g/mol. Its IUPAC name is (1S)-1-(2,6-difluorophenyl)-1-[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(1S)-1-(2,6-difluorophenyl)-1-[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 CID118032925
Molecular FormulaC26H25F2N9O
Molecular Weight517.54 g/mol
Exact Mass517.22
IUPAC Name(1S)-1-(2,6-difluorophenyl)-1-[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@](C)(O)c6c(F)cccc6F)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H25F2N9O/c1-26(38,23-20(27)4-3-5-21(23)28)19-12-29-25(30-13-19)36-8-6-35(7-9-36)24-22-10-17(15-37(22)33-16-31-24)18-11-32-34(2)14-18/h3-5,10-16,38H,6-9H2,1-2H3/t26-/m0/s1
InChIKeyMKRLXBDUSJQDTA-SANMLTNESA-N
XLogP2.78
TPSA100.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1S)-1-(2,6-difluorophenyl)-1-[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 (1S)-1-(2,6-difluorophenyl)-1-[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 (1S)-1-(2,6-difluorophenyl)-1-[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 118032925) is (1S)-1-(2,6-difluorophenyl)-1-[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 (1S)-1-(2,6-difluorophenyl)-1-[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 (1S)-1-(2,6-difluorophenyl)-1-[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@](C)(O)c6c(F)cccc6F)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of (1S)-1-(2,6-difluorophenyl)-1-[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 MKRLXBDUSJQDTA-SANMLTNESA-N. The full InChI is InChI=1S/C26H25F2N9O/c1-26(38,23-20(27)4-3-5-21(23)28)19-12-29-25(30-13-19)36-8-6-35(7-9-36)24-22-10-17(15-37(22)33-16-31-24)18-11-32-34(2)14-18/h3-5,10-16,38H,6-9H2,1-2H3/t26-/m0/s1.
What are the key properties of (1S)-1-(2,6-difluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
(1S)-1-(2,6-difluorophenyl)-1-[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 517.54 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,6-difluorophenyl)-1-[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 118032925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).