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

C36H37F3N6O4 — CID 154402700

IUPACtert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]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(-c5ccc(C(F)(F)F)cn5)cc4)ccnc32)cc1
InChIInChI=1S/C36H37F3N6O4/c1-35(2,3)49-34(46)44-19-5-6-26(22-44)42-32-31-30(17-18-40-33(31)45(43-32)21-23-7-12-27(47-4)13-8-23)48-28-14-9-24(10-15-28)29-16-11-25(20-41-29)36(37,38)39/h7-18,20,26H,5-6,19,21-22H2,1-4H3,(H,42,43)/t26-/m1/s1
InChIKeyMZKTXHPVSFZHJM-AREMUKBSSA-N
MW674.72 g/mol
LogP8.17
Rot. Bonds8

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

tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 154402700) has the molecular formula C36H37F3N6O4 and a molecular weight of 674.72 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]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)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
PubChem CID154402700
Molecular FormulaC36H37F3N6O4
Molecular Weight674.72 g/mol
Exact Mass674.28
IUPAC Nametert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]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(-c5ccc(C(F)(F)F)cn5)cc4)ccnc32)cc1
InChIInChI=1S/C36H37F3N6O4/c1-35(2,3)49-34(46)44-19-5-6-26(22-44)42-32-31-30(17-18-40-33(31)45(43-32)21-23-7-12-27(47-4)13-8-23)48-28-14-9-24(10-15-28)29-16-11-25(20-41-29)36(37,38)39/h7-18,20,26H,5-6,19,21-22H2,1-4H3,(H,42,43)/t26-/m1/s1
InChIKeyMZKTXHPVSFZHJM-AREMUKBSSA-N
XLogP8.17
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.72
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]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)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (CID 154402700) is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]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)-2-pyridinyl]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)-2-pyridinyl]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(-c5ccc(C(F)(F)F)cn5)cc4)ccnc32)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is MZKTXHPVSFZHJM-AREMUKBSSA-N. The full InChI is InChI=1S/C36H37F3N6O4/c1-35(2,3)49-34(46)44-19-5-6-26(22-44)42-32-31-30(17-18-40-33(31)45(43-32)21-23-7-12-27(47-4)13-8-23)48-28-14-9-24(10-15-28)29-16-11-25(20-41-29)36(37,38)39/h7-18,20,26H,5-6,19,21-22H2,1-4H3,(H,42,43)/t26-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 674.72 g/mol, XLogP of 8.17, 8 rotatable bonds, 1 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)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 154402700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).