(2R)-2-[[5-(1,1-difluoroethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]butan-1-ol;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol

C33H35F5N10O2 — CID 159099918

IUPAC(2R)-2-[[5-(1,1-difluoroethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]butan-1-ol;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol
SMILESCCC(O)CNc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1.CC[C@H](CO)Nc1ccc(C(C)(F)F)c(-c2[nH]nc3ncccc23)n1
InChIInChI=1S/C17H19F2N5O.C16H16F3N5O/c1-3-10(9-25)21-13-7-6-12(17(2,18)19)15(22-13)14-11-5-4-8-20-16(11)24-23-14;1-2-9(25)8-21-12-6-5-11(16(17,18)19)14(22-12)13-10-4-3-7-20-15(10)24-23-13/h4-8,10,25H,3,9H2,1-2H3,(H,21,22)(H,20,23,24);3-7,9,25H,2,8H2,1H3,(H,21,22)(H,20,23,24)/t10-;/m1./s1
InChIKeyKDDNCHPSBRZVMT-HNCPQSOCSA-N
MW698.70 g/mol
LogP6.54
Rot. Bonds11

About (2R)-2-[[5-(1,1-difluoroethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]butan-1-ol;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol

(2R)-2-[[5-(1,1-difluoroethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]butan-1-ol;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol (PubChem CID 159099918) has the molecular formula C33H35F5N10O2 and a molecular weight of 698.70 g/mol. Its IUPAC name is (2R)-2-[[5-(1,1-difluoroethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]butan-1-ol;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol.

Molecular Properties

Compound Name(2R)-2-[[5-(1,1-difluoroethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]butan-1-ol;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol
PubChem CID159099918
Molecular FormulaC33H35F5N10O2
Molecular Weight698.70 g/mol
Exact Mass698.29
IUPAC Name(2R)-2-[[5-(1,1-difluoroethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]butan-1-ol;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol
SMILESCCC(O)CNc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1.CC[C@H](CO)Nc1ccc(C(C)(F)F)c(-c2[nH]nc3ncccc23)n1
InChIInChI=1S/C17H19F2N5O.C16H16F3N5O/c1-3-10(9-25)21-13-7-6-12(17(2,18)19)15(22-13)14-11-5-4-8-20-16(11)24-23-14;1-2-9(25)8-21-12-6-5-11(16(17,18)19)14(22-12)13-10-4-3-7-20-15(10)24-23-13/h4-8,10,25H,3,9H2,1-2H3,(H,21,22)(H,20,23,24);3-7,9,25H,2,8H2,1H3,(H,21,22)(H,20,23,24)/t10-;/m1./s1
InChIKeyKDDNCHPSBRZVMT-HNCPQSOCSA-N
XLogP6.54
TPSA173.44 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.70
LogP ≤ 56.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[[5-(1,1-difluoroethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]butan-1-ol;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol with MolForge

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Related Compounds

(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
N-[2-(4-Methoxypiperidin-1-Yl)pyrimidin-4-Yl]-1-(Propan-2-Yl)-2-(1h-Pyrazol-4-Yl)-1h-Pyrrolo[3,2-C]pyridin-6-Amine
CID 86278566
(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
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
1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol
CID 58335500
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
(2R)-2-[(2S)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
CID 71583135
(2S)-2-[(2S)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
CID 71583137
6-N-[(2,4-difluorophenyl)methyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168279513
1-(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl)-3-(5-(methylsulfonyl)-3-(4-(trifluoromethyl)phenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)propan-2-ol
CID 10210876
2-((9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl)piperidin-1-yl)methyl)phenyl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl)methylamino)ethanol
CID 44572055

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(1,1-difluoroethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]butan-1-ol;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol?
The IUPAC name of (2R)-2-[[5-(1,1-difluoroethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]butan-1-ol;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol (CID 159099918) is (2R)-2-[[5-(1,1-difluoroethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]butan-1-ol;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol.
What is the SMILES notation for (2R)-2-[[5-(1,1-difluoroethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]butan-1-ol;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol?
The canonical SMILES for (2R)-2-[[5-(1,1-difluoroethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]butan-1-ol;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol is CCC(O)CNc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1.CC[C@H](CO)Nc1ccc(C(C)(F)F)c(-c2[nH]nc3ncccc23)n1.
What is the InChIKey of (2R)-2-[[5-(1,1-difluoroethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]butan-1-ol;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol?
The InChIKey is KDDNCHPSBRZVMT-HNCPQSOCSA-N. The full InChI is InChI=1S/C17H19F2N5O.C16H16F3N5O/c1-3-10(9-25)21-13-7-6-12(17(2,18)19)15(22-13)14-11-5-4-8-20-16(11)24-23-14;1-2-9(25)8-21-12-6-5-11(16(17,18)19)14(22-12)13-10-4-3-7-20-15(10)24-23-13/h4-8,10,25H,3,9H2,1-2H3,(H,21,22)(H,20,23,24);3-7,9,25H,2,8H2,1H3,(H,21,22)(H,20,23,24)/t10-;/m1./s1.
What are the key properties of (2R)-2-[[5-(1,1-difluoroethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]butan-1-ol;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol?
(2R)-2-[[5-(1,1-difluoroethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]butan-1-ol;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol has a molecular weight of 698.70 g/mol, XLogP of 6.54, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(1,1-difluoroethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]butan-1-ol;1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol is sourced from PubChem (CID 159099918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).