2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide

C21H28F2N6O — CID 19497518

IUPAC2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide
SMILESCCN(Cc1c(C)nn(CC)c1C)C(=O)Cn1nc(C)c2c(C(F)F)cc(C)nc21
InChIInChI=1S/C21H28F2N6O/c1-7-27(10-17-13(4)25-28(8-2)15(17)6)18(30)11-29-21-19(14(5)26-29)16(20(22)23)9-12(3)24-21/h9,20H,7-8,10-11H2,1-6H3
InChIKeyHAWATLBMKMBZPY-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.87
Rot. Bonds7

About 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide

2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide (PubChem CID 19497518) has the molecular formula C21H28F2N6O and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide
PubChem CID19497518
Molecular FormulaC21H28F2N6O
Molecular Weight418.49 g/mol
Exact Mass418.23
IUPAC Name2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide
SMILESCCN(Cc1c(C)nn(CC)c1C)C(=O)Cn1nc(C)c2c(C(F)F)cc(C)nc21
InChIInChI=1S/C21H28F2N6O/c1-7-27(10-17-13(4)25-28(8-2)15(17)6)18(30)11-29-21-19(14(5)26-29)16(20(22)23)9-12(3)24-21/h9,20H,7-8,10-11H2,1-6H3
InChIKeyHAWATLBMKMBZPY-UHFFFAOYSA-N
XLogP3.87
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide (CID 19497518) is 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide is CCN(Cc1c(C)nn(CC)c1C)C(=O)Cn1nc(C)c2c(C(F)F)cc(C)nc21.
What is the InChIKey of 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide?
The InChIKey is HAWATLBMKMBZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N6O/c1-7-27(10-17-13(4)25-28(8-2)15(17)6)18(30)11-29-21-19(14(5)26-29)16(20(22)23)9-12(3)24-21/h9,20H,7-8,10-11H2,1-6H3.
What are the key properties of 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide?
2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide has a molecular weight of 418.49 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 19497518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).