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

C27H27FN8O2 — CID 16729466

IUPAC1-[4-(N-cyclopentyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(/C(=N/C2CCCC2)c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C27H27FN8O2/c28-21-17-30-26(36-11-10-31-33-36)23-22(21)20(16-29-23)24(37)27(38)35-14-12-34(13-15-35)25(18-6-2-1-3-7-18)32-19-8-4-5-9-19/h1-3,6-7,10-11,16-17,19,29H,4-5,8-9,12-15H2/b32-25+
InChIKeyYPVIXOZVKRDXIK-WGPBWIAQSA-N
MW514.57 g/mol
LogP3.00
Rot. Bonds5

About 1-[4-(N-cyclopentyl-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-cyclopentyl-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 16729466) has the molecular formula C27H27FN8O2 and a molecular weight of 514.57 g/mol. Its IUPAC name is 1-[4-(N-cyclopentyl-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-cyclopentyl-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 CID16729466
Molecular FormulaC27H27FN8O2
Molecular Weight514.57 g/mol
Exact Mass514.22
IUPAC Name1-[4-(N-cyclopentyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(/C(=N/C2CCCC2)c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C27H27FN8O2/c28-21-17-30-26(36-11-10-31-33-36)23-22(21)20(16-29-23)24(37)27(38)35-14-12-34(13-15-35)25(18-6-2-1-3-7-18)32-19-8-4-5-9-19/h1-3,6-7,10-11,16-17,19,29H,4-5,8-9,12-15H2/b32-25+
InChIKeyYPVIXOZVKRDXIK-WGPBWIAQSA-N
XLogP3.00
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 53.00
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-cyclopentyl-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-cyclopentyl-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 16729466) is 1-[4-(N-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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 O=C(C(=O)N1CCN(/C(=N/C2CCCC2)c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.
What is the InChIKey of 1-[4-(N-cyclopentyl-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 YPVIXOZVKRDXIK-WGPBWIAQSA-N. The full InChI is InChI=1S/C27H27FN8O2/c28-21-17-30-26(36-11-10-31-33-36)23-22(21)20(16-29-23)24(37)27(38)35-14-12-34(13-15-35)25(18-6-2-1-3-7-18)32-19-8-4-5-9-19/h1-3,6-7,10-11,16-17,19,29H,4-5,8-9,12-15H2/b32-25+.
What are the key properties of 1-[4-(N-cyclopentyl-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-cyclopentyl-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 514.57 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(N-cyclopentyl-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 16729466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).