2-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide

C19H18F4N6O — CID 92630729

IUPAC2-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide
SMILESNc1[nH]nc2nc([C@@H]3CCCN3CC(=O)Nc3ccccc3F)cc(C(F)(F)F)c12
InChIInChI=1S/C19H18F4N6O/c20-11-4-1-2-5-12(11)25-15(30)9-29-7-3-6-14(29)13-8-10(19(21,22)23)16-17(24)27-28-18(16)26-13/h1-2,4-5,8,14H,3,6-7,9H2,(H,25,30)(H3,24,26,27,28)/t14-/m0/s1
InChIKeyJAODCSUIAVGYKJ-AWEZNQCLSA-N
MW422.39 g/mol
LogP3.47
Rot. Bonds4

About 2-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide

2-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 92630729) has the molecular formula C19H18F4N6O and a molecular weight of 422.39 g/mol. Its IUPAC name is 2-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide
PubChem CID92630729
Molecular FormulaC19H18F4N6O
Molecular Weight422.39 g/mol
Exact Mass422.15
IUPAC Name2-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide
SMILESNc1[nH]nc2nc([C@@H]3CCCN3CC(=O)Nc3ccccc3F)cc(C(F)(F)F)c12
InChIInChI=1S/C19H18F4N6O/c20-11-4-1-2-5-12(11)25-15(30)9-29-7-3-6-14(29)13-8-10(19(21,22)23)16-17(24)27-28-18(16)26-13/h1-2,4-5,8,14H,3,6-7,9H2,(H,25,30)(H3,24,26,27,28)/t14-/m0/s1
InChIKeyJAODCSUIAVGYKJ-AWEZNQCLSA-N
XLogP3.47
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-[2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 110264719
2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 51340058
2-(2-phenylpyrrolidin-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18137719
1-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95840082
(2S)-1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910659
2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 78894098
N-(2-fluorophenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583353
N-(2-fluorophenyl)-2-[2-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 81490988
N-(2-fluorophenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60684580
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
N-(2-fluorophenyl)-2-[2-(methylaminomethyl)pyrrolidin-1-yl]acetamide;hydrochloride
CID 119928583

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide (CID 92630729) is 2-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide is Nc1[nH]nc2nc([C@@H]3CCCN3CC(=O)Nc3ccccc3F)cc(C(F)(F)F)c12.
What is the InChIKey of 2-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is JAODCSUIAVGYKJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18F4N6O/c20-11-4-1-2-5-12(11)25-15(30)9-29-7-3-6-14(29)13-8-10(19(21,22)23)16-17(24)27-28-18(16)26-13/h1-2,4-5,8,14H,3,6-7,9H2,(H,25,30)(H3,24,26,27,28)/t14-/m0/s1.
What are the key properties of 2-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide?
2-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 422.39 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 92630729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).