1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(trifluoromethyl)piperazin-1-yl]ethanone

C27H29F3N8O2 — CID 130363544

IUPAC1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(trifluoromethyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(C(F)(F)F)C1
InChIInChI=1S/C27H29F3N8O2/c1-17(39)35-9-10-36(24(15-35)27(28,29)30)20-4-2-3-18(13-20)23-14-21(25-26(31)32-16-34-38(23)25)22-5-8-33-37(22)19-6-11-40-12-7-19/h2-5,8,13-14,16,19,24H,6-7,9-12,15H2,1H3,(H2,31,32,34)
InChIKeyFCJUSUXTROKDKG-UHFFFAOYSA-N
MW554.58 g/mol
LogP3.79
Rot. Bonds4

About 1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(trifluoromethyl)piperazin-1-yl]ethanone

1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(trifluoromethyl)piperazin-1-yl]ethanone (PubChem CID 130363544) has the molecular formula C27H29F3N8O2 and a molecular weight of 554.58 g/mol. Its IUPAC name is 1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(trifluoromethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(trifluoromethyl)piperazin-1-yl]ethanone
PubChem CID130363544
Molecular FormulaC27H29F3N8O2
Molecular Weight554.58 g/mol
Exact Mass554.24
IUPAC Name1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(trifluoromethyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(C(F)(F)F)C1
InChIInChI=1S/C27H29F3N8O2/c1-17(39)35-9-10-36(24(15-35)27(28,29)30)20-4-2-3-18(13-20)23-14-21(25-26(31)32-16-34-38(23)25)22-5-8-33-37(22)19-6-11-40-12-7-19/h2-5,8,13-14,16,19,24H,6-7,9-12,15H2,1H3,(H2,31,32,34)
InChIKeyFCJUSUXTROKDKG-UHFFFAOYSA-N
XLogP3.79
TPSA106.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.58
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(trifluoromethyl)piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(trifluoromethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(trifluoromethyl)piperazin-1-yl]ethanone (CID 130363544) is 1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(trifluoromethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(trifluoromethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(trifluoromethyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(C(F)(F)F)C1.
What is the InChIKey of 1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(trifluoromethyl)piperazin-1-yl]ethanone?
The InChIKey is FCJUSUXTROKDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O2/c1-17(39)35-9-10-36(24(15-35)27(28,29)30)20-4-2-3-18(13-20)23-14-21(25-26(31)32-16-34-38(23)25)22-5-8-33-37(22)19-6-11-40-12-7-19/h2-5,8,13-14,16,19,24H,6-7,9-12,15H2,1H3,(H2,31,32,34).
What are the key properties of 1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(trifluoromethyl)piperazin-1-yl]ethanone?
1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(trifluoromethyl)piperazin-1-yl]ethanone has a molecular weight of 554.58 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(trifluoromethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 130363544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).