tert-butyl (2R)-2-[[8-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-1,5-naphthyridin-3-yl]oxymethyl]pyrrolidine-1-carboxylate

C30H30F2N8O3 — CID 67502836

IUPACtert-butyl (2R)-2-[[8-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-1,5-naphthyridin-3-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1COc1cnc2c(NCc3nnc4ccc(-c5cc(F)cc(F)c5)nn34)ccnc2c1
InChIInChI=1S/C30H30F2N8O3/c1-30(2,3)43-29(41)39-10-4-5-21(39)17-42-22-14-25-28(35-15-22)24(8-9-33-25)34-16-27-37-36-26-7-6-23(38-40(26)27)18-11-19(31)13-20(32)12-18/h6-9,11-15,21H,4-5,10,16-17H2,1-3H3,(H,33,34)/t21-/m1/s1
InChIKeySOKJRWRYVFGSQD-OAQYLSRUSA-N
MW588.62 g/mol
LogP5.40
Rot. Bonds7

About tert-butyl (2R)-2-[[8-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-1,5-naphthyridin-3-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[8-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-1,5-naphthyridin-3-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 67502836) has the molecular formula C30H30F2N8O3 and a molecular weight of 588.62 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[8-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-1,5-naphthyridin-3-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[8-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-1,5-naphthyridin-3-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID67502836
Molecular FormulaC30H30F2N8O3
Molecular Weight588.62 g/mol
Exact Mass588.24
IUPAC Nametert-butyl (2R)-2-[[8-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-1,5-naphthyridin-3-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1COc1cnc2c(NCc3nnc4ccc(-c5cc(F)cc(F)c5)nn34)ccnc2c1
InChIInChI=1S/C30H30F2N8O3/c1-30(2,3)43-29(41)39-10-4-5-21(39)17-42-22-14-25-28(35-15-22)24(8-9-33-25)34-16-27-37-36-26-7-6-23(38-40(26)27)18-11-19(31)13-20(32)12-18/h6-9,11-15,21H,4-5,10,16-17H2,1-3H3,(H,33,34)/t21-/m1/s1
InChIKeySOKJRWRYVFGSQD-OAQYLSRUSA-N
XLogP5.40
TPSA119.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.62
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2R)-2-[[8-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-1,5-naphthyridin-3-yl]oxymethyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[8-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-1,5-naphthyridin-3-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[8-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-1,5-naphthyridin-3-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 67502836) is tert-butyl (2R)-2-[[8-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-1,5-naphthyridin-3-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[8-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-1,5-naphthyridin-3-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[8-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-1,5-naphthyridin-3-yl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1COc1cnc2c(NCc3nnc4ccc(-c5cc(F)cc(F)c5)nn34)ccnc2c1.
What is the InChIKey of tert-butyl (2R)-2-[[8-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-1,5-naphthyridin-3-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is SOKJRWRYVFGSQD-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H30F2N8O3/c1-30(2,3)43-29(41)39-10-4-5-21(39)17-42-22-14-25-28(35-15-22)24(8-9-33-25)34-16-27-37-36-26-7-6-23(38-40(26)27)18-11-19(31)13-20(32)12-18/h6-9,11-15,21H,4-5,10,16-17H2,1-3H3,(H,33,34)/t21-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[8-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-1,5-naphthyridin-3-yl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[8-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-1,5-naphthyridin-3-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 588.62 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[8-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-1,5-naphthyridin-3-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67502836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).