1-[4-[1-[[3-[3-[2-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methyl]piperidine-3-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C44H46F4N15O6+ — CID 123546843

IUPAC1-[4-[1-[[3-[3-[2-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methyl]piperidine-3-carbonyl]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)C2CCCN(C[n+]3ccn(-c4ncc(F)c5c(C(=O)C(=O)N6CCN(C(=O)C7CCC(F)(F)CC7)CC6)c[nH]c45)n3)C2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C44H45F4N15O6/c45-30-22-51-38(62-9-7-53-54-62)34-32(30)28(20-49-34)36(64)42(68)60-16-12-58(13-17-60)41(67)27-2-1-8-56(24-27)25-61-18-19-63(55-61)39-35-33(31(46)23-52-39)29(21-50-35)37(65)43(69)59-14-10-57(11-15-59)40(66)26-3-5-44(47,48)6-4-26/h7,9,18-23,26-27H,1-6,8,10-17,24-25H2,(H-,49,50,51,52,55,64,65)/p+1
InChIKeyPNKCFWCRIJAIAC-UHFFFAOYSA-O
MW956.94 g/mol
LogP1.67
Rot. Bonds10

About 1-[4-[1-[[3-[3-[2-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methyl]piperidine-3-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[4-[1-[[3-[3-[2-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methyl]piperidine-3-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 123546843) has the molecular formula C44H46F4N15O6+ and a molecular weight of 956.94 g/mol. Its IUPAC name is 1-[4-[1-[[3-[3-[2-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methyl]piperidine-3-carbonyl]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-[1-[[3-[3-[2-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methyl]piperidine-3-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID123546843
Molecular FormulaC44H46F4N15O6+
Molecular Weight956.94 g/mol
Exact Mass956.37
IUPAC Name1-[4-[1-[[3-[3-[2-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methyl]piperidine-3-carbonyl]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)C2CCCN(C[n+]3ccn(-c4ncc(F)c5c(C(=O)C(=O)N6CCN(C(=O)C7CCC(F)(F)CC7)CC6)c[nH]c45)n3)C2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C44H45F4N15O6/c45-30-22-51-38(62-9-7-53-54-62)34-32(30)28(20-49-34)36(64)42(68)60-16-12-58(13-17-60)41(67)27-2-1-8-56(24-27)25-61-18-19-63(55-61)39-35-33(31(46)23-52-39)29(21-50-35)37(65)43(69)59-14-10-57(11-15-59)40(66)26-3-5-44(47,48)6-4-26/h7,9,18-23,26-27H,1-6,8,10-17,24-25H2,(H-,49,50,51,52,55,64,65)/p+1
InChIKeyPNKCFWCRIJAIAC-UHFFFAOYSA-O
XLogP1.67
TPSA228.39 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.94
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[4-[1-[[3-[3-[2-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methyl]piperidine-3-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione with MolForge

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Related Compounds

Bms-585248
CID 11193463
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958789
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 15958792
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958840
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958842
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958790
1-(2-benzoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 168277232
1-[7-(3-aminotriazol-1-ium-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;2,2,2-trifluoroacetate
CID 11497894
1-[7-(3-aminotriazol-1-ium-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione chloride
CID 21088980
1-[7-(3-aminotriazol-3-ium-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 11497895
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione
CID 5279785
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phthalazin-1-ylpiperazin-1-yl)ethane-1,2-dione
CID 5279793

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[[3-[3-[2-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methyl]piperidine-3-carbonyl]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-[1-[[3-[3-[2-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methyl]piperidine-3-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 123546843) is 1-[4-[1-[[3-[3-[2-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methyl]piperidine-3-carbonyl]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-[1-[[3-[3-[2-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methyl]piperidine-3-carbonyl]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-[1-[[3-[3-[2-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methyl]piperidine-3-carbonyl]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)C2CCCN(C[n+]3ccn(-c4ncc(F)c5c(C(=O)C(=O)N6CCN(C(=O)C7CCC(F)(F)CC7)CC6)c[nH]c45)n3)C2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.
What is the InChIKey of 1-[4-[1-[[3-[3-[2-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methyl]piperidine-3-carbonyl]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 PNKCFWCRIJAIAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H45F4N15O6/c45-30-22-51-38(62-9-7-53-54-62)34-32(30)28(20-49-34)36(64)42(68)60-16-12-58(13-17-60)41(67)27-2-1-8-56(24-27)25-61-18-19-63(55-61)39-35-33(31(46)23-52-39)29(21-50-35)37(65)43(69)59-14-10-57(11-15-59)40(66)26-3-5-44(47,48)6-4-26/h7,9,18-23,26-27H,1-6,8,10-17,24-25H2,(H-,49,50,51,52,55,64,65)/p+1.
What are the key properties of 1-[4-[1-[[3-[3-[2-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methyl]piperidine-3-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-[4-[1-[[3-[3-[2-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methyl]piperidine-3-carbonyl]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 956.94 g/mol, XLogP of 1.67, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[[3-[3-[2-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]methyl]piperidine-3-carbonyl]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 123546843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).