(1S)-2-fluoro-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

C26H25F2N9O — CID 118032929

IUPAC(1S)-2-fluoro-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)(CF)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H25F2N9O/c1-34-14-19(11-32-34)18-10-23-24(31-17-33-37(23)15-18)35-6-8-36(9-7-35)25-29-12-21(13-30-25)26(38,16-27)20-2-4-22(28)5-3-20/h2-5,10-15,17,38H,6-9,16H2,1H3/t26-/m0/s1
InChIKeyBZRDWJQOLNTLDH-SANMLTNESA-N
MW517.54 g/mol
LogP2.59
Rot. Bonds6

About (1S)-2-fluoro-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-fluoro-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 118032929) has the molecular formula C26H25F2N9O and a molecular weight of 517.54 g/mol. Its IUPAC name is (1S)-2-fluoro-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-fluoro-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 CID118032929
Molecular FormulaC26H25F2N9O
Molecular Weight517.54 g/mol
Exact Mass517.22
IUPAC Name(1S)-2-fluoro-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)(CF)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H25F2N9O/c1-34-14-19(11-32-34)18-10-23-24(31-17-33-37(23)15-18)35-6-8-36(9-7-35)25-29-12-21(13-30-25)26(38,16-27)20-2-4-22(28)5-3-20/h2-5,10-15,17,38H,6-9,16H2,1H3/t26-/m0/s1
InChIKeyBZRDWJQOLNTLDH-SANMLTNESA-N
XLogP2.59
TPSA100.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1S)-2-fluoro-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-fluoro-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-fluoro-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 118032929) is (1S)-2-fluoro-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-fluoro-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-fluoro-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)(CF)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of (1S)-2-fluoro-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 BZRDWJQOLNTLDH-SANMLTNESA-N. The full InChI is InChI=1S/C26H25F2N9O/c1-34-14-19(11-32-34)18-10-23-24(31-17-33-37(23)15-18)35-6-8-36(9-7-35)25-29-12-21(13-30-25)26(38,16-27)20-2-4-22(28)5-3-20/h2-5,10-15,17,38H,6-9,16H2,1H3/t26-/m0/s1.
What are the key properties of (1S)-2-fluoro-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-fluoro-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 517.54 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-fluoro-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 118032929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).