2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone

C22H23F3N4O — CID 19504006

IUPAC2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone
SMILESCc1cc(C(F)(F)F)c2c(C)nn(CC(=O)N3CCCCC3c3ccccc3)c2n1
InChIInChI=1S/C22H23F3N4O/c1-14-12-17(22(23,24)25)20-15(2)27-29(21(20)26-14)13-19(30)28-11-7-6-10-18(28)16-8-4-3-5-9-16/h3-5,8-9,12,18H,6-7,10-11,13H2,1-2H3
InChIKeyNKJCAHYABHCKSC-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.82
Rot. Bonds3

About 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone

2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone (PubChem CID 19504006) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone
PubChem CID19504006
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone
SMILESCc1cc(C(F)(F)F)c2c(C)nn(CC(=O)N3CCCCC3c3ccccc3)c2n1
InChIInChI=1S/C22H23F3N4O/c1-14-12-17(22(23,24)25)20-15(2)27-29(21(20)26-14)13-19(30)28-11-7-6-10-18(28)16-8-4-3-5-9-16/h3-5,8-9,12,18H,6-7,10-11,13H2,1-2H3
InChIKeyNKJCAHYABHCKSC-UHFFFAOYSA-N
XLogP4.82
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 19505644
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone
CID 19485194
(3,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)-(2-phenylpiperidin-1-yl)methanone
CID 19589193
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 51318914
2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 19503896
2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(3-fluorophenyl)azepan-1-yl]ethanone
CID 131912952
2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide
CID 19503786
N,N-dicyclohexyl-2-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetamide
CID 19505658
N-(5-chloro-2-pyridinyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503742
2-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19505833
4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 39976417
N-(1-benzylpyrazol-4-yl)-2-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetamide
CID 19505743

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone (CID 19504006) is 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone is Cc1cc(C(F)(F)F)c2c(C)nn(CC(=O)N3CCCCC3c3ccccc3)c2n1.
What is the InChIKey of 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone?
The InChIKey is NKJCAHYABHCKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-14-12-17(22(23,24)25)20-15(2)27-29(21(20)26-14)13-19(30)28-11-7-6-10-18(28)16-8-4-3-5-9-16/h3-5,8-9,12,18H,6-7,10-11,13H2,1-2H3.
What are the key properties of 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone?
2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone has a molecular weight of 416.45 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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]-1-(2-phenylpiperidin-1-yl)ethanone is sourced from PubChem (CID 19504006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).