4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid

C67H67F6N13O10 — CID 157469259

IUPAC4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid
SMILESCC1(C(=O)N2CCC[C@@H](Nc3n[nH]c4nccc(Oc5ccc(C(=O)Nc6cc(C(F)(F)F)ccn6)cc5)c34)C2)COC1.CC1(C(=O)O)COC1.COc1ccc(Cn2nc(NC3CCCCC3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1
InChIInChI=1S/C33H31F3N6O3.C29H28F3N7O4.C5H8O3/c1-44-25-11-7-21(8-12-25)20-42-31-29(30(41-42)39-24-5-3-2-4-6-24)27(16-18-38-31)45-26-13-9-22(10-14-26)32(43)40-28-19-23(15-17-37-28)33(34,35)36;1-28(15-42-16-28)27(41)39-12-2-3-19(14-39)35-25-23-21(9-11-34-24(23)37-38-25)43-20-6-4-17(5-7-20)26(40)36-22-13-18(8-10-33-22)29(30,31)32;1-5(4(6)7)2-8-3-5/h7-19,24H,2-6,20H2,1H3,(H,39,41)(H,37,40,43);4-11,13,19H,2-3,12,14-16H2,1H3,(H,33,36,40)(H2,34,35,37,38);2-3H2,1H3,(H,6,7)/t;19-;/m.1./s1
InChIKeyBUVINMITHFQPIW-PNJSEINJSA-N
MW1328.34 g/mol
LogP12.65
Rot. Bonds17

About 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid

4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid (PubChem CID 157469259) has the molecular formula C67H67F6N13O10 and a molecular weight of 1328.34 g/mol. Its IUPAC name is 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid
PubChem CID157469259
Molecular FormulaC67H67F6N13O10
Molecular Weight1328.34 g/mol
Exact Mass1327.50
IUPAC Name4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid
SMILESCC1(C(=O)N2CCC[C@@H](Nc3n[nH]c4nccc(Oc5ccc(C(=O)Nc6cc(C(F)(F)F)ccn6)cc5)c34)C2)COC1.CC1(C(=O)O)COC1.COc1ccc(Cn2nc(NC3CCCCC3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1
InChIInChI=1S/C33H31F3N6O3.C29H28F3N7O4.C5H8O3/c1-44-25-11-7-21(8-12-25)20-42-31-29(30(41-42)39-24-5-3-2-4-6-24)27(16-18-38-31)45-26-13-9-22(10-14-26)32(43)40-28-19-23(15-17-37-28)33(34,35)36;1-28(15-42-16-28)27(41)39-12-2-3-19(14-39)35-25-23-21(9-11-34-24(23)37-38-25)43-20-6-4-17(5-7-20)26(40)36-22-13-18(8-10-33-22)29(30,31)32;1-5(4(6)7)2-8-3-5/h7-19,24H,2-6,20H2,1H3,(H,39,41)(H,37,40,43);4-11,13,19H,2-3,12,14-16H2,1H3,(H,33,36,40)(H2,34,35,37,38);2-3H2,1H3,(H,6,7)/t;19-;/m.1./s1
InChIKeyBUVINMITHFQPIW-PNJSEINJSA-N
XLogP12.65
TPSA284.08 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001328.34
LogP ≤ 512.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623198
4-[[3-[(1-propanoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623200
4-[[3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623225
[4-[[4-[4-[(4-cyanopyridin-2-yl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate
CID 118623228
4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623236
4-[[3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623237
4-[(3-{[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]amino}-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623246
4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1H-imidazol-2-yl)benzamide;2,2,2-trifluoroacetate
CID 118623278
[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-imidazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 118623281
4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623290
4-[[3-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623292

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid?
The IUPAC name of 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid (CID 157469259) is 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid?
The canonical SMILES for 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid is CC1(C(=O)N2CCC[C@@H](Nc3n[nH]c4nccc(Oc5ccc(C(=O)Nc6cc(C(F)(F)F)ccn6)cc5)c34)C2)COC1.CC1(C(=O)O)COC1.COc1ccc(Cn2nc(NC3CCCCC3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1.
What is the InChIKey of 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid?
The InChIKey is BUVINMITHFQPIW-PNJSEINJSA-N. The full InChI is InChI=1S/C33H31F3N6O3.C29H28F3N7O4.C5H8O3/c1-44-25-11-7-21(8-12-25)20-42-31-29(30(41-42)39-24-5-3-2-4-6-24)27(16-18-38-31)45-26-13-9-22(10-14-26)32(43)40-28-19-23(15-17-37-28)33(34,35)36;1-28(15-42-16-28)27(41)39-12-2-3-19(14-39)35-25-23-21(9-11-34-24(23)37-38-25)43-20-6-4-17(5-7-20)26(40)36-22-13-18(8-10-33-22)29(30,31)32;1-5(4(6)7)2-8-3-5/h7-19,24H,2-6,20H2,1H3,(H,39,41)(H,37,40,43);4-11,13,19H,2-3,12,14-16H2,1H3,(H,33,36,40)(H2,34,35,37,38);2-3H2,1H3,(H,6,7)/t;19-;/m.1./s1.
What are the key properties of 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid?
4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid has a molecular weight of 1328.34 g/mol, XLogP of 12.65, 17 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid is sourced from PubChem (CID 157469259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).