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

C25H21F3N6O2 — CID 170960216

IUPAC2-[3-[3-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1cc(-n2c(=O)n(CC(=O)NCC(F)(F)F)c3ccccc32)ccc1-c1cncc2c1cnn2C
InChIInChI=1S/C25H21F3N6O2/c1-15-9-16(7-8-17(15)18-10-29-12-22-19(18)11-31-32(22)2)34-21-6-4-3-5-20(21)33(24(34)36)13-23(35)30-14-25(26,27)28/h3-12H,13-14H2,1-2H3,(H,30,35)
InChIKeyHXTWYUTXGRWYKS-UHFFFAOYSA-N
MW494.48 g/mol
LogP3.73
Rot. Bonds5

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

2-[3-[3-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 170960216) has the molecular formula C25H21F3N6O2 and a molecular weight of 494.48 g/mol. Its IUPAC name is 2-[3-[3-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[3-[3-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID170960216
Molecular FormulaC25H21F3N6O2
Molecular Weight494.48 g/mol
Exact Mass494.17
IUPAC Name2-[3-[3-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1cc(-n2c(=O)n(CC(=O)NCC(F)(F)F)c3ccccc32)ccc1-c1cncc2c1cnn2C
InChIInChI=1S/C25H21F3N6O2/c1-15-9-16(7-8-17(15)18-10-29-12-22-19(18)11-31-32(22)2)34-21-6-4-3-5-20(21)33(24(34)36)13-23(35)30-14-25(26,27)28/h3-12H,13-14H2,1-2H3,(H,30,35)
InChIKeyHXTWYUTXGRWYKS-UHFFFAOYSA-N
XLogP3.73
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[3-[3-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 170960216) is 2-[3-[3-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[3-[3-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[3-[3-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is Cc1cc(-n2c(=O)n(CC(=O)NCC(F)(F)F)c3ccccc32)ccc1-c1cncc2c1cnn2C.
What is the InChIKey of 2-[3-[3-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is HXTWYUTXGRWYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O2/c1-15-9-16(7-8-17(15)18-10-29-12-22-19(18)11-31-32(22)2)34-21-6-4-3-5-20(21)33(24(34)36)13-23(35)30-14-25(26,27)28/h3-12H,13-14H2,1-2H3,(H,30,35).
What are the key properties of 2-[3-[3-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[3-[3-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 494.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 170960216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).