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-(2-fluorophenyl)piperazin-1-yl]ethanone

C32H33FN8O2 — CID 130363013

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-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(c2ccccc2F)C1
InChIInChI=1S/C32H33FN8O2/c1-21(42)38-13-14-39(30(19-38)25-7-2-3-8-27(25)33)24-6-4-5-22(17-24)29-18-26(31-32(34)35-20-37-41(29)31)28-9-12-36-40(28)23-10-15-43-16-11-23/h2-9,12,17-18,20,23,30H,10-11,13-16,19H2,1H3,(H2,34,35,37)
InChIKeyWZAOXLSBGCXUJV-UHFFFAOYSA-N
MW580.67 g/mol
LogP4.74
Rot. Bonds5

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-(2-fluorophenyl)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-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 130363013) has the molecular formula C32H33FN8O2 and a molecular weight of 580.67 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-(2-fluorophenyl)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-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID130363013
Molecular FormulaC32H33FN8O2
Molecular Weight580.67 g/mol
Exact Mass580.27
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-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(c2ccccc2F)C1
InChIInChI=1S/C32H33FN8O2/c1-21(42)38-13-14-39(30(19-38)25-7-2-3-8-27(25)33)24-6-4-5-22(17-24)29-18-26(31-32(34)35-20-37-41(29)31)28-9-12-36-40(28)23-10-15-43-16-11-23/h2-9,12,17-18,20,23,30H,10-11,13-16,19H2,1H3,(H2,34,35,37)
InChIKeyWZAOXLSBGCXUJV-UHFFFAOYSA-N
XLogP4.74
TPSA106.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.67
LogP ≤ 54.74
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-(2-fluorophenyl)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-(2-fluorophenyl)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-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 130363013) 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-(2-fluorophenyl)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-(2-fluorophenyl)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-(2-fluorophenyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(c2ccccc2F)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-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is WZAOXLSBGCXUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN8O2/c1-21(42)38-13-14-39(30(19-38)25-7-2-3-8-27(25)33)24-6-4-5-22(17-24)29-18-26(31-32(34)35-20-37-41(29)31)28-9-12-36-40(28)23-10-15-43-16-11-23/h2-9,12,17-18,20,23,30H,10-11,13-16,19H2,1H3,(H2,34,35,37).
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-(2-fluorophenyl)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-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 580.67 g/mol, XLogP of 4.74, 5 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-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 130363013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).