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

C27H28FN7O2 — CID 24875254

IUPAC1-[4-(3-cyclohexylphenyl)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(c2cccc(C3CCCCC3)c2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C27H28FN7O2/c28-22-17-30-26(35-10-9-31-32-35)24-23(22)21(16-29-24)25(36)27(37)34-13-11-33(12-14-34)20-8-4-7-19(15-20)18-5-2-1-3-6-18/h4,7-10,15-18,29H,1-3,5-6,11-14H2
InChIKeySSXFDQPJXJLLMQ-UHFFFAOYSA-N
MW501.57 g/mol
LogP3.86
Rot. Bonds5

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

1-[4-(3-cyclohexylphenyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 24875254) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is 1-[4-(3-cyclohexylphenyl)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-(3-cyclohexylphenyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID24875254
Molecular FormulaC27H28FN7O2
Molecular Weight501.57 g/mol
Exact Mass501.23
IUPAC Name1-[4-(3-cyclohexylphenyl)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(c2cccc(C3CCCCC3)c2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C27H28FN7O2/c28-22-17-30-26(35-10-9-31-32-35)24-23(22)21(16-29-24)25(36)27(37)34-13-11-33(12-14-34)20-8-4-7-19(15-20)18-5-2-1-3-6-18/h4,7-10,15-18,29H,1-3,5-6,11-14H2
InChIKeySSXFDQPJXJLLMQ-UHFFFAOYSA-N
XLogP3.86
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyclohexylphenyl)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-(3-cyclohexylphenyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 24875254) is 1-[4-(3-cyclohexylphenyl)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-(3-cyclohexylphenyl)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-(3-cyclohexylphenyl)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(c2cccc(C3CCCCC3)c2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.
What is the InChIKey of 1-[4-(3-cyclohexylphenyl)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 SSXFDQPJXJLLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2/c28-22-17-30-26(35-10-9-31-32-35)24-23(22)21(16-29-24)25(36)27(37)34-13-11-33(12-14-34)20-8-4-7-19(15-20)18-5-2-1-3-6-18/h4,7-10,15-18,29H,1-3,5-6,11-14H2.
What are the key properties of 1-[4-(3-cyclohexylphenyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-[4-(3-cyclohexylphenyl)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 501.57 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyclohexylphenyl)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 24875254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).