2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide

C27H23F3N6O — CID 19503786

IUPAC2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide
SMILESCc1cc(C(F)(F)F)c2c(C)nn(CC(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)c2n1
InChIInChI=1S/C27H23F3N6O/c1-17-13-22(27(28,29)30)24-18(2)33-36(26(24)32-17)16-23(37)31-14-20-15-35(21-11-7-4-8-12-21)34-25(20)19-9-5-3-6-10-19/h3-13,15H,14,16H2,1-2H3,(H,31,37)
InChIKeyJIGVIPCOMKNLOZ-UHFFFAOYSA-N
MW504.52 g/mol
LogP5.24
Rot. Bonds6

About 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide

2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide (PubChem CID 19503786) has the molecular formula C27H23F3N6O and a molecular weight of 504.52 g/mol. Its IUPAC name is 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide
PubChem CID19503786
Molecular FormulaC27H23F3N6O
Molecular Weight504.52 g/mol
Exact Mass504.19
IUPAC Name2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide
SMILESCc1cc(C(F)(F)F)c2c(C)nn(CC(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)c2n1
InChIInChI=1S/C27H23F3N6O/c1-17-13-22(27(28,29)30)24-18(2)33-36(26(24)32-17)16-23(37)31-14-20-15-35(21-11-7-4-8-12-21)34-25(20)19-9-5-3-6-10-19/h3-13,15H,14,16H2,1-2H3,(H,31,37)
InChIKeyJIGVIPCOMKNLOZ-UHFFFAOYSA-N
XLogP5.24
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464021
N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503785
2-(4-chloro-5-methylpyrazol-1-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide
CID 19520601
2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylphenyl)acetamide
CID 19503823
N-butan-2-yl-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503831
2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19503935
N-(5-chloro-2-pyridinyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503742
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 1295858
2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone
CID 19504006
N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503995
N-[(1,3-diphenylpyrazol-4-yl)methyl]-4,6-dimethylpyrimidin-2-amine
CID 31536512
N-[4-(difluoromethoxy)phenyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503883

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide (CID 19503786) is 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide is Cc1cc(C(F)(F)F)c2c(C)nn(CC(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)c2n1.
What is the InChIKey of 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide?
The InChIKey is JIGVIPCOMKNLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O/c1-17-13-22(27(28,29)30)24-18(2)33-36(26(24)32-17)16-23(37)31-14-20-15-35(21-11-7-4-8-12-21)34-25(20)19-9-5-3-6-10-19/h3-13,15H,14,16H2,1-2H3,(H,31,37).
What are the key properties of 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide?
2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide has a molecular weight of 504.52 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 19503786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).