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

C25H21F3N6O2 — CID 170960193

IUPAC2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide
SMILESCn1ncc2c(-c3ccc(-n4c(=O)n(CC(=O)NCCC(F)(F)F)c5ccccc54)cc3)cncc21
InChIInChI=1S/C25H21F3N6O2/c1-32-22-14-29-12-18(19(22)13-31-32)16-6-8-17(9-7-16)34-21-5-3-2-4-20(21)33(24(34)36)15-23(35)30-11-10-25(26,27)28/h2-9,12-14H,10-11,15H2,1H3,(H,30,35)
InChIKeyGAVBCEKDLZYTFT-UHFFFAOYSA-N
MW494.48 g/mol
LogP3.81
Rot. Bonds6

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

2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide (PubChem CID 170960193) has the molecular formula C25H21F3N6O2 and a molecular weight of 494.48 g/mol. Its IUPAC name is 2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide.

Molecular Properties

Compound Name2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide
PubChem CID170960193
Molecular FormulaC25H21F3N6O2
Molecular Weight494.48 g/mol
Exact Mass494.17
IUPAC Name2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide
SMILESCn1ncc2c(-c3ccc(-n4c(=O)n(CC(=O)NCCC(F)(F)F)c5ccccc54)cc3)cncc21
InChIInChI=1S/C25H21F3N6O2/c1-32-22-14-29-12-18(19(22)13-31-32)16-6-8-17(9-7-16)34-21-5-3-2-4-20(21)33(24(34)36)15-23(35)30-11-10-25(26,27)28/h2-9,12-14H,10-11,15H2,1H3,(H,30,35)
InChIKeyGAVBCEKDLZYTFT-UHFFFAOYSA-N
XLogP3.81
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
1-[4-(3-Amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 11710853

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-(3,3,3-trifluoropropyl)acetamide?
The IUPAC name of 2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide (CID 170960193) is 2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide.
What is the SMILES notation for 2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide?
The canonical SMILES for 2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide is Cn1ncc2c(-c3ccc(-n4c(=O)n(CC(=O)NCCC(F)(F)F)c5ccccc54)cc3)cncc21.
What is the InChIKey of 2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide?
The InChIKey is GAVBCEKDLZYTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O2/c1-32-22-14-29-12-18(19(22)13-31-32)16-6-8-17(9-7-16)34-21-5-3-2-4-20(21)33(24(34)36)15-23(35)30-11-10-25(26,27)28/h2-9,12-14H,10-11,15H2,1H3,(H,30,35).
What are the key properties of 2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide?
2-[3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(3,3,3-trifluoropropyl)acetamide has a molecular weight of 494.48 g/mol, XLogP of 3.81, 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-(3,3,3-trifluoropropyl)acetamide is sourced from PubChem (CID 170960193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).