(2S)-3-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol

C21H18F3N5O — CID 44624812

IUPAC(2S)-3-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
SMILESOC[C@H](Cc1ccccc1)Nc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)16-8-9-17(26-14(12-30)11-13-5-2-1-3-6-13)27-19(16)18-15-7-4-10-25-20(15)29-28-18/h1-10,14,30H,11-12H2,(H,26,27)(H,25,28,29)/t14-/m0/s1
InChIKeyHODKHPSDVKKFPP-AWEZNQCLSA-N
MW413.40 g/mol
LogP4.05
Rot. Bonds6

About (2S)-3-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol

(2S)-3-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol (PubChem CID 44624812) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
PubChem CID44624812
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name(2S)-3-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
SMILESOC[C@H](Cc1ccccc1)Nc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)16-8-9-17(26-14(12-30)11-13-5-2-1-3-6-13)27-19(16)18-15-7-4-10-25-20(15)29-28-18/h1-10,14,30H,11-12H2,(H,26,27)(H,25,28,29)/t14-/m0/s1
InChIKeyHODKHPSDVKKFPP-AWEZNQCLSA-N
XLogP4.05
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 86765994
(5-Phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol
CID 21066379
(S)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino)-2-(3-fluorophenyl)ethanol (17)
CID 86766000
(2R)-2-({5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)-2-(4-fluorophenyl)ethan-1-ol
CID 11978451
(2R)-2-({5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)-2-phenylethan-1-ol
CID 24949401
(R)-2-((S)-4-(3,5-difluoro-6-(1H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-yl)piperazin-2-yl)-3-methylbutan-2-ol
CID 53308750
(R)-2-((S)-4-(3-chloro-5-fluoro-6-(1H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-yl)piperazin-2-yl)-3-methylbutan-2-ol
CID 53354074
5-Fluoro-2-[(3S)-3-[(1R)-1-hydroxy-1,2-dimethylpropyl]-1-piperazinyl]-6-(1H-pyrazolo[3,4-b]pyridin-3-yl)-3-pyridinecarbonitrile
CID 53354075
(2R)-2-[(2S)-4-[5-fluoro-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
CID 53354478
(2S)-2-phenyl-2-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 117779877
6-N-[(2,4-difluorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168278835
Plk4-IN-4
CID 168279678

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol?
The IUPAC name of (2S)-3-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol (CID 44624812) is (2S)-3-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol.
What is the SMILES notation for (2S)-3-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol?
The canonical SMILES for (2S)-3-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol is OC[C@H](Cc1ccccc1)Nc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1.
What is the InChIKey of (2S)-3-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol?
The InChIKey is HODKHPSDVKKFPP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18F3N5O/c22-21(23,24)16-8-9-17(26-14(12-30)11-13-5-2-1-3-6-13)27-19(16)18-15-7-4-10-25-20(15)29-28-18/h1-10,14,30H,11-12H2,(H,26,27)(H,25,28,29)/t14-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol?
(2S)-3-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol has a molecular weight of 413.40 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 44624812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).