2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide

C26H23F3N6O2 — CID 170960180

IUPAC2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide
SMILESCC(CC(F)(F)F)NC(=O)Cn1c(=O)n(-c2ccc(-c3cncc4c3cnn4C)cc2)c2ccccc21
InChIInChI=1S/C26H23F3N6O2/c1-16(11-26(27,28)29)32-24(36)15-34-21-5-3-4-6-22(21)35(25(34)37)18-9-7-17(8-10-18)19-12-30-14-23-20(19)13-31-33(23)2/h3-10,12-14,16H,11,15H2,1-2H3,(H,32,36)
InChIKeyJIFRCZIHLLAFBH-UHFFFAOYSA-N
MW508.50 g/mol
LogP4.20
Rot. Bonds6

About 2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide

2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide (PubChem CID 170960180) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is 2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide
PubChem CID170960180
Molecular FormulaC26H23F3N6O2
Molecular Weight508.50 g/mol
Exact Mass508.18
IUPAC Name2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide
SMILESCC(CC(F)(F)F)NC(=O)Cn1c(=O)n(-c2ccc(-c3cncc4c3cnn4C)cc2)c2ccccc21
InChIInChI=1S/C26H23F3N6O2/c1-16(11-26(27,28)29)32-24(36)15-34-21-5-3-4-6-22(21)35(25(34)37)18-9-7-17(8-10-18)19-12-30-14-23-20(19)13-31-33(23)2/h3-10,12-14,16H,11,15H2,1-2H3,(H,32,36)
InChIKeyJIFRCZIHLLAFBH-UHFFFAOYSA-N
XLogP4.20
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one
CID 145714274
ML300-based SC inhibitor 25
CID 156027222
1-(2-{4-[1-(4-Fluoro-phenyl)-5-(1-methyl-1H-pyrazol-3-yl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 11049209
7-[[2-(2,5-difluorophenyl)-5-methyl-4-pyridinyl]amino]-N-methylpyrazolo[4,3-b]pyridine-1-carboxamide
CID 54671062
ML300-based SC inhibitor 22
CID 156027219
N-[[5-(2,6-difluorophenyl)-2-pyridinyl]methyl]-2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)acetamide
CID 121277778
1-(2-{4-[1-(4-Fluoro-phenyl)-5-(2-methyl-2H-[1,2,3]triazol-4-yl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 9826761
1-(2-{4-[5-(2-Ethyl-2H-[1,2,3]triazol-4-yl)-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 9827354
1-(2-{4-[1-(4-Fluoro-phenyl)-5-(1-methyl-1H-[1,2,3]triazol-4-yl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 9848303
1-(2-{4-[5-(1-Ethyl-1H-[1,2,3]triazol-4-yl)-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 9848876
1-(2-{4-[1-(4-Fluoro-phenyl)-5-(2-methyl-2H-pyrazol-3-yl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 11016395
N-[4-(3-amino-1-methyl-1H-pyrazolo[3,4-c]pyridin-4-yl)phenyl]-N'-(3-methylphenyl)urea
CID 11588815

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide?
The IUPAC name of 2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide (CID 170960180) is 2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide.
What is the SMILES notation for 2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide?
The canonical SMILES for 2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide is CC(CC(F)(F)F)NC(=O)Cn1c(=O)n(-c2ccc(-c3cncc4c3cnn4C)cc2)c2ccccc21.
What is the InChIKey of 2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide?
The InChIKey is JIFRCZIHLLAFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c1-16(11-26(27,28)29)32-24(36)15-34-21-5-3-4-6-22(21)35(25(34)37)18-9-7-17(8-10-18)19-12-30-14-23-20(19)13-31-33(23)2/h3-10,12-14,16H,11,15H2,1-2H3,(H,32,36).
What are the key properties of 2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide?
2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide has a molecular weight of 508.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(4,4,4-trifluorobutan-2-yl)acetamide is sourced from PubChem (CID 170960180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).