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

C31H32FN9O2 — CID 130363318

IUPAC1-[4-[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4cnnn4C4CCOCC4)c4c(N)ncnn34)c2)C(c2ccccc2F)C1
InChIInChI=1S/C31H32FN9O2/c1-20(42)38-11-12-39(29(18-38)24-7-2-3-8-26(24)32)23-6-4-5-21(15-23)27-16-25(30-31(33)34-19-36-41(27)30)28-17-35-37-40(28)22-9-13-43-14-10-22/h2-8,15-17,19,22,29H,9-14,18H2,1H3,(H2,33,34,36)
InChIKeyBWTSEQMUYQOPTC-UHFFFAOYSA-N
MW581.66 g/mol
LogP4.14
Rot. Bonds5

About 1-[4-[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-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-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 130363318) has the molecular formula C31H32FN9O2 and a molecular weight of 581.66 g/mol. Its IUPAC name is 1-[4-[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-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-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID130363318
Molecular FormulaC31H32FN9O2
Molecular Weight581.66 g/mol
Exact Mass581.27
IUPAC Name1-[4-[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4cnnn4C4CCOCC4)c4c(N)ncnn34)c2)C(c2ccccc2F)C1
InChIInChI=1S/C31H32FN9O2/c1-20(42)38-11-12-39(29(18-38)24-7-2-3-8-26(24)32)23-6-4-5-21(15-23)27-16-25(30-31(33)34-19-36-41(27)30)28-17-35-37-40(28)22-9-13-43-14-10-22/h2-8,15-17,19,22,29H,9-14,18H2,1H3,(H2,33,34,36)
InChIKeyBWTSEQMUYQOPTC-UHFFFAOYSA-N
XLogP4.14
TPSA119.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.66
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-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-[3-(oxan-4-yl)triazol-4-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-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 130363318) is 1-[4-[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-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-[3-(oxan-4-yl)triazol-4-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-[3-(oxan-4-yl)triazol-4-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(-c4cnnn4C4CCOCC4)c4c(N)ncnn34)c2)C(c2ccccc2F)C1.
What is the InChIKey of 1-[4-[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is BWTSEQMUYQOPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN9O2/c1-20(42)38-11-12-39(29(18-38)24-7-2-3-8-26(24)32)23-6-4-5-21(15-23)27-16-25(30-31(33)34-19-36-41(27)30)28-17-35-37-40(28)22-9-13-43-14-10-22/h2-8,15-17,19,22,29H,9-14,18H2,1H3,(H2,33,34,36).
What are the key properties of 1-[4-[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-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-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 581.66 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-amino-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 130363318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).