ethane;6-(1-methylpyrazol-4-yl)-4-[4-[5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine

C26H26F3N9 — CID 144831617

IUPACethane;6-(1-methylpyrazol-4-yl)-4-[4-[5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCC.Cn1cc(-c2cc3c(N4CCN(c5ncc(-c6c(F)cc(F)cc6F)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C24H20F3N9.C2H6/c1-33-12-17(11-31-33)15-6-21-23(30-14-32-36(21)13-15)34-2-4-35(5-3-34)24-28-9-16(10-29-24)22-19(26)7-18(25)8-20(22)27;1-2/h6-14H,2-5H2,1H3;1-2H3
InChIKeyNXQHPBRGHPOIPJ-UHFFFAOYSA-N
MW521.55 g/mol
LogP4.36
Rot. Bonds4

About ethane;6-(1-methylpyrazol-4-yl)-4-[4-[5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine

ethane;6-(1-methylpyrazol-4-yl)-4-[4-[5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 144831617) has the molecular formula C26H26F3N9 and a molecular weight of 521.55 g/mol. Its IUPAC name is ethane;6-(1-methylpyrazol-4-yl)-4-[4-[5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Nameethane;6-(1-methylpyrazol-4-yl)-4-[4-[5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
PubChem CID144831617
Molecular FormulaC26H26F3N9
Molecular Weight521.55 g/mol
Exact Mass521.23
IUPAC Nameethane;6-(1-methylpyrazol-4-yl)-4-[4-[5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCC.Cn1cc(-c2cc3c(N4CCN(c5ncc(-c6c(F)cc(F)cc6F)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C24H20F3N9.C2H6/c1-33-12-17(11-31-33)15-6-21-23(30-14-32-36(21)13-15)34-2-4-35(5-3-34)24-28-9-16(10-29-24)22-19(26)7-18(25)8-20(22)27;1-2/h6-14H,2-5H2,1H3;1-2H3
InChIKeyNXQHPBRGHPOIPJ-UHFFFAOYSA-N
XLogP4.36
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethane;6-(1-methylpyrazol-4-yl)-4-[4-[5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine with MolForge

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Related Compounds

4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 118032872
(1S)-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]ethanamine
CID 167607209
(2S)-2-(4-fluorophenyl)-2-[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 118032881
4-[4-[5-[(4-fluoro-2-methylphenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 118033594
(1S)-1-(4-fluorophenyl)-N,N-dimethyl-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
CID 169490957
2,2,2-trifluoro-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 134590972
(1S)-2,2,2-trideuterio-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]ethanamine
CID 155795195
(2S)-2-(4-fluorophenyl)-2-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]propan-1-ol
CID 118032912
bis(5-[(1S)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);bis(5-[(1R)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 160579331
3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]butan-1-ol
CID 134590965
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 118032839
ethane;[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanamine
CID 144831586

Frequently Asked Questions

What is the IUPAC name of ethane;6-(1-methylpyrazol-4-yl)-4-[4-[5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of ethane;6-(1-methylpyrazol-4-yl)-4-[4-[5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine (CID 144831617) is ethane;6-(1-methylpyrazol-4-yl)-4-[4-[5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for ethane;6-(1-methylpyrazol-4-yl)-4-[4-[5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for ethane;6-(1-methylpyrazol-4-yl)-4-[4-[5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine is CC.Cn1cc(-c2cc3c(N4CCN(c5ncc(-c6c(F)cc(F)cc6F)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of ethane;6-(1-methylpyrazol-4-yl)-4-[4-[5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is NXQHPBRGHPOIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N9.C2H6/c1-33-12-17(11-31-33)15-6-21-23(30-14-32-36(21)13-15)34-2-4-35(5-3-34)24-28-9-16(10-29-24)22-19(26)7-18(25)8-20(22)27;1-2/h6-14H,2-5H2,1H3;1-2H3.
What are the key properties of ethane;6-(1-methylpyrazol-4-yl)-4-[4-[5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine?
ethane;6-(1-methylpyrazol-4-yl)-4-[4-[5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 521.55 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(1-methylpyrazol-4-yl)-4-[4-[5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 144831617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).