tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate

C34H36F3N7O4 — CID 154402689

IUPACtert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(-c5ncc(C(F)(F)F)[nH]5)cc4)ccnc32)cc1
InChIInChI=1S/C34H36F3N7O4/c1-33(2,3)48-32(45)43-17-5-6-23(20-43)40-30-28-26(15-16-38-31(28)44(42-30)19-21-7-11-24(46-4)12-8-21)47-25-13-9-22(10-14-25)29-39-18-27(41-29)34(35,36)37/h7-16,18,23H,5-6,17,19-20H2,1-4H3,(H,39,41)(H,40,42)/t23-/m1/s1
InChIKeyGLIVGAMQBJZADF-HSZRJFAPSA-N
MW663.70 g/mol
LogP7.50
Rot. Bonds8

About tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 154402689) has the molecular formula C34H36F3N7O4 and a molecular weight of 663.70 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
PubChem CID154402689
Molecular FormulaC34H36F3N7O4
Molecular Weight663.70 g/mol
Exact Mass663.28
IUPAC Nametert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(-c5ncc(C(F)(F)F)[nH]5)cc4)ccnc32)cc1
InChIInChI=1S/C34H36F3N7O4/c1-33(2,3)48-32(45)43-17-5-6-23(20-43)40-30-28-26(15-16-38-31(28)44(42-30)19-21-7-11-24(46-4)12-8-21)47-25-13-9-22(10-14-25)29-39-18-27(41-29)34(35,36)37/h7-16,18,23H,5-6,17,19-20H2,1-4H3,(H,39,41)(H,40,42)/t23-/m1/s1
InChIKeyGLIVGAMQBJZADF-HSZRJFAPSA-N
XLogP7.50
TPSA119.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.70
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

3-methoxy-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766930
N-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3-(trifluoromethoxy)aniline
CID 54767086
N-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-4-(trifluoromethoxy)aniline
CID 54767087
1-[2-[4-[5-(Dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea
CID 77461005
1-[2-[4-(6-Methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea
CID 118596638
1-[2-(4-Imidazo[1,2-a]pyridin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea
CID 118596745
7-fluoro-N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazol-3-yl]-5-piperidin-4-ylpyrrolo[2,3-b]pyrazin-3-amine
CID 156431643
N-[(4-methoxyphenyl)methyl]-1-methyl-5-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzimidazol-2-amine
CID 145951848
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
CID 25095805
(4S)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-4-propan-2-ylimidazolidin-2-one
CID 67034874
N-(6-(2-methylpyrrolidin-1-yl)pyridin-2-yl)-6-(4-(2-(piperidin-1-yl)ethoxy)phenyl)imidazo[1,2-b]pyridazin-8-amine
CID 71526699
N-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-yl)-6-(4-(2-morpholinoethoxy)phenyl)imidazo[1,2-b]pyridazin-8-amine
CID 71526700

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (CID 154402689) is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is COc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(-c5ncc(C(F)(F)F)[nH]5)cc4)ccnc32)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is GLIVGAMQBJZADF-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H36F3N7O4/c1-33(2,3)48-32(45)43-17-5-6-23(20-43)40-30-28-26(15-16-38-31(28)44(42-30)19-21-7-11-24(46-4)12-8-21)47-25-13-9-22(10-14-25)29-39-18-27(41-29)34(35,36)37/h7-16,18,23H,5-6,17,19-20H2,1-4H3,(H,39,41)(H,40,42)/t23-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 663.70 g/mol, XLogP of 7.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 154402689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).