(1S)-2,2-difluoro-1-(4-fluorophenyl)-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

C26H24F3N9O — CID 118032952

IUPAC(1S)-2,2-difluoro-1-(4-fluorophenyl)-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@@](O)(c6ccc(F)cc6)C(F)F)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H24F3N9O/c1-35-14-18(11-33-35)17-10-22-23(32-16-34-38(22)15-17)36-6-8-37(9-7-36)25-30-12-20(13-31-25)26(39,24(28)29)19-2-4-21(27)5-3-19/h2-5,10-16,24,39H,6-9H2,1H3/t26-/m0/s1
InChIKeyMZKAFBKKTFAFML-SANMLTNESA-N
MW535.53 g/mol
LogP2.89
Rot. Bonds6

About (1S)-2,2-difluoro-1-(4-fluorophenyl)-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)-2,2-difluoro-1-(4-fluorophenyl)-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 118032952) has the molecular formula C26H24F3N9O and a molecular weight of 535.53 g/mol. Its IUPAC name is (1S)-2,2-difluoro-1-(4-fluorophenyl)-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)-2,2-difluoro-1-(4-fluorophenyl)-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 CID118032952
Molecular FormulaC26H24F3N9O
Molecular Weight535.53 g/mol
Exact Mass535.21
IUPAC Name(1S)-2,2-difluoro-1-(4-fluorophenyl)-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@@](O)(c6ccc(F)cc6)C(F)F)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H24F3N9O/c1-35-14-18(11-33-35)17-10-22-23(32-16-34-38(22)15-17)36-6-8-37(9-7-36)25-30-12-20(13-31-25)26(39,24(28)29)19-2-4-21(27)5-3-19/h2-5,10-16,24,39H,6-9H2,1H3/t26-/m0/s1
InChIKeyMZKAFBKKTFAFML-SANMLTNESA-N
XLogP2.89
TPSA100.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1S)-2,2-difluoro-1-(4-fluorophenyl)-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)-2,2-difluoro-1-(4-fluorophenyl)-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)-2,2-difluoro-1-(4-fluorophenyl)-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 118032952) is (1S)-2,2-difluoro-1-(4-fluorophenyl)-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)-2,2-difluoro-1-(4-fluorophenyl)-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)-2,2-difluoro-1-(4-fluorophenyl)-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@@](O)(c6ccc(F)cc6)C(F)F)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of (1S)-2,2-difluoro-1-(4-fluorophenyl)-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 MZKAFBKKTFAFML-SANMLTNESA-N. The full InChI is InChI=1S/C26H24F3N9O/c1-35-14-18(11-33-35)17-10-22-23(32-16-34-38(22)15-17)36-6-8-37(9-7-36)25-30-12-20(13-31-25)26(39,24(28)29)19-2-4-21(27)5-3-19/h2-5,10-16,24,39H,6-9H2,1H3/t26-/m0/s1.
What are the key properties of (1S)-2,2-difluoro-1-(4-fluorophenyl)-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)-2,2-difluoro-1-(4-fluorophenyl)-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 535.53 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-1-(4-fluorophenyl)-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 118032952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).