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

C67H67F3N14O10 — CID 158264252

IUPACN-(4-cyano-2-pyridinyl)-4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]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#N)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.C29H28N8O4.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;1-29(16-40-17-29)28(39)37-12-2-3-20(15-37)33-26-24-22(9-11-32-25(24)35-36-26)41-21-6-4-19(5-7-21)27(38)34-23-13-18(14-30)8-10-31-23;1-5(4(6)7)2-8-3-5/h7-19,24H,2-6,20H2,1H3,(H,39,41)(H,37,40,43);4-11,13,20H,2-3,12,15-17H2,1H3,(H,31,34,38)(H2,32,33,35,36);2-3H2,1H3,(H,6,7)/t;20-;/m.1./s1
InChIKeyGIFXUAMERUSHSW-XGIZZTTPSA-N
MW1285.35 g/mol
LogP11.51
Rot. Bonds17

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

N-(4-cyano-2-pyridinyl)-4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid (PubChem CID 158264252) has the molecular formula C67H67F3N14O10 and a molecular weight of 1285.35 g/mol. Its IUPAC name is N-(4-cyano-2-pyridinyl)-4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid.

Molecular Properties

Compound NameN-(4-cyano-2-pyridinyl)-4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid
PubChem CID158264252
Molecular FormulaC67H67F3N14O10
Molecular Weight1285.35 g/mol
Exact Mass1284.51
IUPAC NameN-(4-cyano-2-pyridinyl)-4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]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#N)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.C29H28N8O4.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;1-29(16-40-17-29)28(39)37-12-2-3-20(15-37)33-26-24-22(9-11-32-25(24)35-36-26)41-21-6-4-19(5-7-21)27(38)34-23-13-18(14-30)8-10-31-23;1-5(4(6)7)2-8-3-5/h7-19,24H,2-6,20H2,1H3,(H,39,41)(H,37,40,43);4-11,13,20H,2-3,12,15-17H2,1H3,(H,31,34,38)(H2,32,33,35,36);2-3H2,1H3,(H,6,7)/t;20-;/m.1./s1
InChIKeyGIFXUAMERUSHSW-XGIZZTTPSA-N
XLogP11.51
TPSA307.87 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001285.35
LogP ≤ 511.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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

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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
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
4-[[3-[(3R)-3-(ethylcarbamoylamino)piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623351

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2-pyridinyl)-4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid?
The IUPAC name of N-(4-cyano-2-pyridinyl)-4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid (CID 158264252) is N-(4-cyano-2-pyridinyl)-4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]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 N-(4-cyano-2-pyridinyl)-4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid?
The canonical SMILES for N-(4-cyano-2-pyridinyl)-4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]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#N)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 N-(4-cyano-2-pyridinyl)-4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid?
The InChIKey is GIFXUAMERUSHSW-XGIZZTTPSA-N. The full InChI is InChI=1S/C33H31F3N6O3.C29H28N8O4.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;1-29(16-40-17-29)28(39)37-12-2-3-20(15-37)33-26-24-22(9-11-32-25(24)35-36-26)41-21-6-4-19(5-7-21)27(38)34-23-13-18(14-30)8-10-31-23;1-5(4(6)7)2-8-3-5/h7-19,24H,2-6,20H2,1H3,(H,39,41)(H,37,40,43);4-11,13,20H,2-3,12,15-17H2,1H3,(H,31,34,38)(H2,32,33,35,36);2-3H2,1H3,(H,6,7)/t;20-;/m.1./s1.
What are the key properties of N-(4-cyano-2-pyridinyl)-4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid?
N-(4-cyano-2-pyridinyl)-4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid has a molecular weight of 1285.35 g/mol, XLogP of 11.51, 17 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2-pyridinyl)-4-[[3-[[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-methyloxetane-3-carboxylic acid is sourced from PubChem (CID 158264252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).