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

C22H17FN7O3+ — CID 123313725

IUPAC1-[4-(cyclohexatrienecarbonyl)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(=O)C2=CC=C[C+]=C2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C22H16FN7O3/c23-16-13-25-20(30-7-6-26-27-30)18-17(16)15(12-24-18)19(31)22(33)29-10-8-28(9-11-29)21(32)14-4-2-1-3-5-14/h1-2,4-7,12-13H,8-11H2/p+1
InChIKeyIBFZLXNIEOYWAL-UHFFFAOYSA-O
MW446.42 g/mol
LogP0.99
Rot. Bonds4

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

1-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 123313725) has the molecular formula C22H17FN7O3+ and a molecular weight of 446.42 g/mol. Its IUPAC name is 1-[4-(cyclohexatrienecarbonyl)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-(cyclohexatrienecarbonyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID123313725
Molecular FormulaC22H17FN7O3+
Molecular Weight446.42 g/mol
Exact Mass446.14
IUPAC Name1-[4-(cyclohexatrienecarbonyl)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(=O)C2=CC=C[C+]=C2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C22H16FN7O3/c23-16-13-25-20(30-7-6-26-27-30)18-17(16)15(12-24-18)19(31)22(33)29-10-8-28(9-11-29)21(32)14-4-2-1-3-5-14/h1-2,4-7,12-13H,8-11H2/p+1
InChIKeyIBFZLXNIEOYWAL-UHFFFAOYSA-O
XLogP0.99
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2,2,6,6-tetramethylpiperidine-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 67963451
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 57377686
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]ethane-1,2-dione
CID 67963465
1-(4-benzylpiperidin-1-yl)-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 73292586
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenoxypiperidin-1-yl)ethane-1,2-dione
CID 86295938
1-[4-[3-(4-aminobutanoyl)-2-pyridinyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 70842562
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione
CID 59511201
1-[4-[(3S,5R)-3-ethyl-5-hydroxy-3,6-dimethylbicyclo[3.2.1]octane-6-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 67963439
1-(4-acetylpiperazin-1-yl)-2-[4-fluoro-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 59113533
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione
CID 73292912
1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-piperidin-1-ylethane-1,2-dione
CID 157125285
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[3-phenyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethane-1,2-dione
CID 44611145

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexatrienecarbonyl)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-(cyclohexatrienecarbonyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 123313725) is 1-[4-(cyclohexatrienecarbonyl)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-(cyclohexatrienecarbonyl)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-(cyclohexatrienecarbonyl)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(=O)C2=CC=C[C+]=C2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.
What is the InChIKey of 1-[4-(cyclohexatrienecarbonyl)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 IBFZLXNIEOYWAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H16FN7O3/c23-16-13-25-20(30-7-6-26-27-30)18-17(16)15(12-24-18)19(31)22(33)29-10-8-28(9-11-29)21(32)14-4-2-1-3-5-14/h1-2,4-7,12-13H,8-11H2/p+1.
What are the key properties of 1-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-[4-(cyclohexatrienecarbonyl)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 446.42 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexatrienecarbonyl)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 123313725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).