1-[2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone

C18H23F3N6O — CID 110264719

IUPAC1-[2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESNc1[nH]nc2nc(C3CCCCN3C(=O)CN3CCCC3)cc(C(F)(F)F)c12
InChIInChI=1S/C18H23F3N6O/c19-18(20,21)11-9-12(23-17-15(11)16(22)24-25-17)13-5-1-2-8-27(13)14(28)10-26-6-3-4-7-26/h9,13H,1-8,10H2,(H3,22,23,24,25)
InChIKeyMGVOLBZBSYRBOX-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.71
Rot. Bonds3

About 1-[2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone

1-[2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 110264719) has the molecular formula C18H23F3N6O and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-[2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID110264719
Molecular FormulaC18H23F3N6O
Molecular Weight396.42 g/mol
Exact Mass396.19
IUPAC Name1-[2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESNc1[nH]nc2nc(C3CCCCN3C(=O)CN3CCCC3)cc(C(F)(F)F)c12
InChIInChI=1S/C18H23F3N6O/c19-18(20,21)11-9-12(23-17-15(11)16(22)24-25-17)13-5-1-2-8-27(13)14(28)10-26-6-3-4-7-26/h9,13H,1-8,10H2,(H3,22,23,24,25)
InChIKeyMGVOLBZBSYRBOX-UHFFFAOYSA-N
XLogP2.71
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 92618462
1-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95840082
2-[(2R)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 92631041
1-[(2R)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 92630664
1-[3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-cyclohexylethanone
CID 110264584
2-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 92630729
1-[2-[(3R)-3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 92630601
1-[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-4-(4-fluorophenyl)butan-1-one
CID 92631616
cyclohexyl-[(2S)-2-[3-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]methanone
CID 92630733
2-methyl-5-[(2R)-1-(2-pyrrolidin-1-ylacetyl)piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 125015027
7-[(2R)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-1,3-dimethyl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 92631142
2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone
CID 19504006

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone (CID 110264719) is 1-[2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone is Nc1[nH]nc2nc(C3CCCCN3C(=O)CN3CCCC3)cc(C(F)(F)F)c12.
What is the InChIKey of 1-[2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is MGVOLBZBSYRBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O/c19-18(20,21)11-9-12(23-17-15(11)16(22)24-25-17)13-5-1-2-8-27(13)14(28)10-26-6-3-4-7-26/h9,13H,1-8,10H2,(H3,22,23,24,25).
What are the key properties of 1-[2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone?
1-[2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 396.42 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 110264719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).