1-[4-(N-ethyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C24H23FN8O2 — CID 16729464

IUPAC1-[4-(N-ethyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCC/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1
InChIInChI=1S/C24H23FN8O2/c1-2-26-22(16-6-4-3-5-7-16)31-10-12-32(13-11-31)24(35)21(34)17-14-27-20-19(17)18(25)15-28-23(20)33-9-8-29-30-33/h3-9,14-15,27H,2,10-13H2,1H3/b26-22+
InChIKeyWAKQMZFLPKEOQE-XTCLZLMSSA-N
MW474.50 g/mol
LogP2.08
Rot. Bonds5

About 1-[4-(N-ethyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[4-(N-ethyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 16729464) has the molecular formula C24H23FN8O2 and a molecular weight of 474.50 g/mol. Its IUPAC name is 1-[4-(N-ethyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(N-ethyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID16729464
Molecular FormulaC24H23FN8O2
Molecular Weight474.50 g/mol
Exact Mass474.19
IUPAC Name1-[4-(N-ethyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCC/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1
InChIInChI=1S/C24H23FN8O2/c1-2-26-22(16-6-4-3-5-7-16)31-10-12-32(13-11-31)24(35)21(34)17-14-27-20-19(17)18(25)15-28-23(20)33-9-8-29-30-33/h3-9,14-15,27H,2,10-13H2,1H3/b26-22+
InChIKeyWAKQMZFLPKEOQE-XTCLZLMSSA-N
XLogP2.08
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(N-ethyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-(N-ethyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 16729464) is 1-[4-(N-ethyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-(N-ethyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-(N-ethyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is CC/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1.
What is the InChIKey of 1-[4-(N-ethyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is WAKQMZFLPKEOQE-XTCLZLMSSA-N. The full InChI is InChI=1S/C24H23FN8O2/c1-2-26-22(16-6-4-3-5-7-16)31-10-12-32(13-11-31)24(35)21(34)17-14-27-20-19(17)18(25)15-28-23(20)33-9-8-29-30-33/h3-9,14-15,27H,2,10-13H2,1H3/b26-22+.
What are the key properties of 1-[4-(N-ethyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-[4-(N-ethyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 474.50 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(N-ethyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 16729464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).