acetic acid;4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C58H54F6N12O7 — CID 159857323

IUPACacetic acid;4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(=O)O.COc1ccc(Cn2nc(C3CCCNC3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1.O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3n[nH]c(C4CCCNC4)c23)cc1
InChIInChI=1S/C32H29F3N6O3.C24H21F3N6O2.C2H4O2/c1-43-24-8-4-20(5-9-24)19-41-30-28(29(40-41)22-3-2-14-36-18-22)26(13-16-38-30)44-25-10-6-21(7-11-25)31(42)39-27-17-23(12-15-37-27)32(33,34)35;25-24(26,27)16-7-10-29-19(12-16)31-23(34)14-3-5-17(6-4-14)35-18-8-11-30-22-20(18)21(32-33-22)15-2-1-9-28-13-15;1-2(3)4/h4-13,15-17,22,36H,2-3,14,18-19H2,1H3,(H,37,39,42);3-8,10-12,15,28H,1-2,9,13H2,(H,29,31,34)(H,30,32,33);1H3,(H,3,4)
InChIKeyQJQZEABXWTWHIV-UHFFFAOYSA-N
MW1145.13 g/mol
LogP11.39
Rot. Bonds13

About acetic acid;4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

acetic acid;4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 159857323) has the molecular formula C58H54F6N12O7 and a molecular weight of 1145.13 g/mol. Its IUPAC name is acetic acid;4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Nameacetic acid;4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID159857323
Molecular FormulaC58H54F6N12O7
Molecular Weight1145.13 g/mol
Exact Mass1144.41
IUPAC Nameacetic acid;4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(=O)O.COc1ccc(Cn2nc(C3CCCNC3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1.O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3n[nH]c(C4CCCNC4)c23)cc1
InChIInChI=1S/C32H29F3N6O3.C24H21F3N6O2.C2H4O2/c1-43-24-8-4-20(5-9-24)19-41-30-28(29(40-41)22-3-2-14-36-18-22)26(13-16-38-30)44-25-10-6-21(7-11-25)31(42)39-27-17-23(12-15-37-27)32(33,34)35;25-24(26,27)16-7-10-29-19(12-16)31-23(34)14-3-5-17(6-4-14)35-18-8-11-30-22-20(18)21(32-33-22)15-2-1-9-28-13-15;1-2(3)4/h4-13,15-17,22,36H,2-3,14,18-19H2,1H3,(H,37,39,42);3-8,10-12,15,28H,1-2,9,13H2,(H,29,31,34)(H,30,32,33);1H3,(H,3,4)
InChIKeyQJQZEABXWTWHIV-UHFFFAOYSA-N
XLogP11.39
TPSA245.31 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001145.13
LogP ≤ 511.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze acetic acid;4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Related Compounds

4-fluoro-N-[5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]benzamide
CID 59528098
3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-methoxy-N-pyridin-2-ylbenzamide
CID 11712547
2-(cyclohexylmethyl)-5-(3-fluoro-4-(3-(4-(morpholine-4-carbonyl)phenyl)-1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl)-3-methylpyrimidin-4(3H)-one
CID 24876683
3-fluoro-N-[5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]benzamide
CID 59528069
2-fluoro-N-[5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]benzamide
CID 59528113
2-[5-Fluoro-3-[(4-methoxybenzoyl)amino]-6-pyrazolo[1,5-a]pyridin-3-ylpyrazolo[3,4-b]pyridin-1-yl]ethyl acetate
CID 59528143
N-[4-[2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl]-4-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 69315300
2-[3-fluoro-4-[[5-[(4-methoxyphenyl)methyl]-3-[methyl(piperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 90747062
4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-[(4R)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118559033
4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118559034
4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetate
CID 118623151
4-[[3-[(3S)-3-(ethylcarbamoylamino)piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623166

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of acetic acid;4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 159857323) is acetic acid;4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for acetic acid;4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for acetic acid;4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC(=O)O.COc1ccc(Cn2nc(C3CCCNC3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1.O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3n[nH]c(C4CCCNC4)c23)cc1.
What is the InChIKey of acetic acid;4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is QJQZEABXWTWHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O3.C24H21F3N6O2.C2H4O2/c1-43-24-8-4-20(5-9-24)19-41-30-28(29(40-41)22-3-2-14-36-18-22)26(13-16-38-30)44-25-10-6-21(7-11-25)31(42)39-27-17-23(12-15-37-27)32(33,34)35;25-24(26,27)16-7-10-29-19(12-16)31-23(34)14-3-5-17(6-4-14)35-18-8-11-30-22-20(18)21(32-33-22)15-2-1-9-28-13-15;1-2(3)4/h4-13,15-17,22,36H,2-3,14,18-19H2,1H3,(H,37,39,42);3-8,10-12,15,28H,1-2,9,13H2,(H,29,31,34)(H,30,32,33);1H3,(H,3,4).
What are the key properties of acetic acid;4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
acetic acid;4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 1145.13 g/mol, XLogP of 11.39, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 159857323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).