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

C26H27FN8O2 — CID 16729467

IUPAC1-[4-(N-butyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCCCC/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1
InChIInChI=1S/C26H27FN8O2/c1-2-3-9-28-24(18-7-5-4-6-8-18)33-12-14-34(15-13-33)26(37)23(36)19-16-29-22-21(19)20(27)17-30-25(22)35-11-10-31-32-35/h4-8,10-11,16-17,29H,2-3,9,12-15H2,1H3/b28-24+
InChIKeyVPZYEGLWRGUPEL-ZZIIXHQDSA-N
MW502.55 g/mol
LogP2.86
Rot. Bonds7

About 1-[4-(N-butyl-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-butyl-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 16729467) has the molecular formula C26H27FN8O2 and a molecular weight of 502.55 g/mol. Its IUPAC name is 1-[4-(N-butyl-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-butyl-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 CID16729467
Molecular FormulaC26H27FN8O2
Molecular Weight502.55 g/mol
Exact Mass502.22
IUPAC Name1-[4-(N-butyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCCCC/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1
InChIInChI=1S/C26H27FN8O2/c1-2-3-9-28-24(18-7-5-4-6-8-18)33-12-14-34(15-13-33)26(37)23(36)19-16-29-22-21(19)20(27)17-30-25(22)35-11-10-31-32-35/h4-8,10-11,16-17,29H,2-3,9,12-15H2,1H3/b28-24+
InChIKeyVPZYEGLWRGUPEL-ZZIIXHQDSA-N
XLogP2.86
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-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-butyl-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 16729467) is 1-[4-(N-butyl-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-butyl-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-butyl-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 CCCC/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1.
What is the InChIKey of 1-[4-(N-butyl-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 VPZYEGLWRGUPEL-ZZIIXHQDSA-N. The full InChI is InChI=1S/C26H27FN8O2/c1-2-3-9-28-24(18-7-5-4-6-8-18)33-12-14-34(15-13-33)26(37)23(36)19-16-29-22-21(19)20(27)17-30-25(22)35-11-10-31-32-35/h4-8,10-11,16-17,29H,2-3,9,12-15H2,1H3/b28-24+.
What are the key properties of 1-[4-(N-butyl-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-butyl-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 502.55 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(N-butyl-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 16729467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).