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

C24H18F4N6O2 — CID 170960231

IUPAC2-[3-[3-fluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCn1ncc2c(-c3ccc(-n4c(=O)n(CC(=O)NCC(F)(F)F)c5ccccc54)cc3F)cncc21
InChIInChI=1S/C24H18F4N6O2/c1-32-21-11-29-9-16(17(21)10-31-32)15-7-6-14(8-18(15)25)34-20-5-3-2-4-19(20)33(23(34)36)12-22(35)30-13-24(26,27)28/h2-11H,12-13H2,1H3,(H,30,35)
InChIKeyWPUDIJQQYJVSGV-UHFFFAOYSA-N
MW498.44 g/mol
LogP3.56
Rot. Bonds5

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

2-[3-[3-fluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 170960231) has the molecular formula C24H18F4N6O2 and a molecular weight of 498.44 g/mol. Its IUPAC name is 2-[3-[3-fluoro-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-fluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID170960231
Molecular FormulaC24H18F4N6O2
Molecular Weight498.44 g/mol
Exact Mass498.14
IUPAC Name2-[3-[3-fluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCn1ncc2c(-c3ccc(-n4c(=O)n(CC(=O)NCC(F)(F)F)c5ccccc54)cc3F)cncc21
InChIInChI=1S/C24H18F4N6O2/c1-32-21-11-29-9-16(17(21)10-31-32)15-7-6-14(8-18(15)25)34-20-5-3-2-4-19(20)33(23(34)36)12-22(35)30-13-24(26,27)28/h2-11H,12-13H2,1H3,(H,30,35)
InChIKeyWPUDIJQQYJVSGV-UHFFFAOYSA-N
XLogP3.56
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-fluoro-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-fluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 170960231) is 2-[3-[3-fluoro-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-fluoro-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-fluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is Cn1ncc2c(-c3ccc(-n4c(=O)n(CC(=O)NCC(F)(F)F)c5ccccc54)cc3F)cncc21.
What is the InChIKey of 2-[3-[3-fluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is WPUDIJQQYJVSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N6O2/c1-32-21-11-29-9-16(17(21)10-31-32)15-7-6-14(8-18(15)25)34-20-5-3-2-4-19(20)33(23(34)36)12-22(35)30-13-24(26,27)28/h2-11H,12-13H2,1H3,(H,30,35).
What are the key properties of 2-[3-[3-fluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-2-oxobenzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[3-[3-fluoro-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 498.44 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-fluoro-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 170960231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).