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

C36H36F3N7O5 — CID 118623892

IUPACtert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1
InChIInChI=1S/C36H36F3N7O5/c1-35(2,3)51-34(48)45-18-15-25(21-45)42-31-30-28(14-17-41-32(30)46(44-31)20-22-5-9-26(49-4)10-6-22)50-27-11-7-23(8-12-27)33(47)43-29-19-24(13-16-40-29)36(37,38)39/h5-14,16-17,19,25H,15,18,20-21H2,1-4H3,(H,42,44)(H,40,43,47)/t25-/m1/s1
InChIKeyFGGNONQFUJNYHT-RUZDIDTESA-N
MW703.72 g/mol
LogP7.37
Rot. Bonds9

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

tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 118623892) has the molecular formula C36H36F3N7O5 and a molecular weight of 703.72 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
PubChem CID118623892
Molecular FormulaC36H36F3N7O5
Molecular Weight703.72 g/mol
Exact Mass703.27
IUPAC Nametert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1
InChIInChI=1S/C36H36F3N7O5/c1-35(2,3)51-34(48)45-18-15-25(21-45)42-31-30-28(14-17-41-32(30)46(44-31)20-22-5-9-26(49-4)10-6-22)50-27-11-7-23(8-12-27)33(47)43-29-19-24(13-16-40-29)36(37,38)39/h5-14,16-17,19,25H,15,18,20-21H2,1-4H3,(H,42,44)(H,40,43,47)/t25-/m1/s1
InChIKeyFGGNONQFUJNYHT-RUZDIDTESA-N
XLogP7.37
TPSA132.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.72
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate (CID 118623892) is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate is COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is FGGNONQFUJNYHT-RUZDIDTESA-N. The full InChI is InChI=1S/C36H36F3N7O5/c1-35(2,3)51-34(48)45-18-15-25(21-45)42-31-30-28(14-17-41-32(30)46(44-31)20-22-5-9-26(49-4)10-6-22)50-27-11-7-23(8-12-27)33(47)43-29-19-24(13-16-40-29)36(37,38)39/h5-14,16-17,19,25H,15,18,20-21H2,1-4H3,(H,42,44)(H,40,43,47)/t25-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 703.72 g/mol, XLogP of 7.37, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118623892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).