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

C25H23F2N9O — CID 118032890

IUPAC(1S)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESC[C@](O)(c1cnc(N2CCN(c3ncnn4cc(-c5cn[nH]c5)cc34)CC2)nc1)c1ccc(F)cc1F
InChIInChI=1S/C25H23F2N9O/c1-25(37,20-3-2-19(26)9-21(20)27)18-12-28-24(29-13-18)35-6-4-34(5-7-35)23-22-8-16(17-10-31-32-11-17)14-36(22)33-15-30-23/h2-3,8-15,37H,4-7H2,1H3,(H,31,32)/t25-/m0/s1
InChIKeyLJWXLUKNBCRQTI-VWLOTQADSA-N
MW503.52 g/mol
LogP2.77
Rot. Bonds5

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

(1S)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 118032890) has the molecular formula C25H23F2N9O and a molecular weight of 503.52 g/mol. Its IUPAC name is (1S)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-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-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
PubChem CID118032890
Molecular FormulaC25H23F2N9O
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC Name(1S)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESC[C@](O)(c1cnc(N2CCN(c3ncnn4cc(-c5cn[nH]c5)cc34)CC2)nc1)c1ccc(F)cc1F
InChIInChI=1S/C25H23F2N9O/c1-25(37,20-3-2-19(26)9-21(20)27)18-12-28-24(29-13-18)35-6-4-34(5-7-35)23-22-8-16(17-10-31-32-11-17)14-36(22)33-15-30-23/h2-3,8-15,37H,4-7H2,1H3,(H,31,32)/t25-/m0/s1
InChIKeyLJWXLUKNBCRQTI-VWLOTQADSA-N
XLogP2.77
TPSA111.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1S)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-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-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-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-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 118032890) is (1S)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-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-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-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-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is C[C@](O)(c1cnc(N2CCN(c3ncnn4cc(-c5cn[nH]c5)cc34)CC2)nc1)c1ccc(F)cc1F.
What is the InChIKey of (1S)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The InChIKey is LJWXLUKNBCRQTI-VWLOTQADSA-N. The full InChI is InChI=1S/C25H23F2N9O/c1-25(37,20-3-2-19(26)9-21(20)27)18-12-28-24(29-13-18)35-6-4-34(5-7-35)23-22-8-16(17-10-31-32-11-17)14-36(22)33-15-30-23/h2-3,8-15,37H,4-7H2,1H3,(H,31,32)/t25-/m0/s1.
What are the key properties of (1S)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
(1S)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 503.52 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 118032890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).