1-[(2R)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone

C20H19F4N5O2 — CID 92618462

IUPAC1-[(2R)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESNc1[nH]nc2nc([C@H]3CCCCN3C(=O)COc3ccc(F)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C20H19F4N5O2/c21-11-4-6-12(7-5-11)31-10-16(30)29-8-2-1-3-15(29)14-9-13(20(22,23)24)17-18(25)27-28-19(17)26-14/h4-7,9,15H,1-3,8,10H2,(H3,25,26,27,28)/t15-/m1/s1
InChIKeyUGQSPWGMHXPZLI-OAHLLOKOSA-N
MW437.40 g/mol
LogP3.83
Rot. Bonds4

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

1-[(2R)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 92618462) has the molecular formula C20H19F4N5O2 and a molecular weight of 437.40 g/mol. Its IUPAC name is 1-[(2R)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID92618462
Molecular FormulaC20H19F4N5O2
Molecular Weight437.40 g/mol
Exact Mass437.15
IUPAC Name1-[(2R)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESNc1[nH]nc2nc([C@H]3CCCCN3C(=O)COc3ccc(F)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C20H19F4N5O2/c21-11-4-6-12(7-5-11)31-10-16(30)29-8-2-1-3-15(29)14-9-13(20(22,23)24)17-18(25)27-28-19(17)26-14/h4-7,9,15H,1-3,8,10H2,(H3,25,26,27,28)/t15-/m1/s1
InChIKeyUGQSPWGMHXPZLI-OAHLLOKOSA-N
XLogP3.83
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95840082
1-[2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 110264719
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
N-[[6-[1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-4-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
CID 110253898
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
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-[3-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-cyclohexylethanone
CID 110264584
1-[(2R)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68689661
1-[2-(4,8-dimethyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 110263235
1-[(2R)-2-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68687172
2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110247587
2-(4-fluorophenoxy)-1-[(2R)-2-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 95840607

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[(2R)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone (CID 92618462) is 1-[(2R)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[(2R)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[(2R)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone is Nc1[nH]nc2nc([C@H]3CCCCN3C(=O)COc3ccc(F)cc3)cc(C(F)(F)F)c12.
What is the InChIKey of 1-[(2R)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone?
The InChIKey is UGQSPWGMHXPZLI-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19F4N5O2/c21-11-4-6-12(7-5-11)31-10-16(30)29-8-2-1-3-15(29)14-9-13(20(22,23)24)17-18(25)27-28-19(17)26-14/h4-7,9,15H,1-3,8,10H2,(H3,25,26,27,28)/t15-/m1/s1.
What are the key properties of 1-[(2R)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone?
1-[(2R)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 437.40 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 92618462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).