tert-butyl 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 118623891

About tert-butyl 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 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 118623891) has the molecular formula C36H36F3N7O5 and a molecular weight of 703.72 g/mol. Its IUPAC name is tert-butyl 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 Name: tert-butyl 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: 118623891
• Molecular Formula: C36H36F3N7O5
• Molecular Weight: 703.72 g/mol
• Exact Mass: 703.27
• IUPAC Name: tert-butyl 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(Cn2nc(NC3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1
• InChI: 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)
• InChIKey: FGGNONQFUJNYHT-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 132.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.72
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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 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 118623891) is tert-butyl 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 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 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(NC3CCN(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 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-UHFFFAOYSA-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).

What are the key properties of tert-butyl 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 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 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 118623891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).