tert-butyl 5-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C35H41F3N6O5 — CID 154684339

IUPACtert-butyl 5-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCN2CC3CC2CN3C(=O)OC(C)(C)C)c(N2CCOCC2)c1
InChIInChI=1S/C35H41F3N6O5/c1-22-29(16-26(19-39-22)41-31(45)23-6-5-7-25(14-23)35(36,37)38)24-15-30(42-8-11-47-12-9-42)32(40-18-24)48-13-10-43-20-28-17-27(43)21-44(28)33(46)49-34(2,3)4/h5-7,14-16,18-19,27-28H,8-13,17,20-21H2,1-4H3,(H,41,45)
InChIKeyFTGAPPYFSGAFJA-UHFFFAOYSA-N
MW682.74 g/mol
LogP5.63
Rot. Bonds8

About tert-butyl 5-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 154684339) has the molecular formula C35H41F3N6O5 and a molecular weight of 682.74 g/mol. Its IUPAC name is tert-butyl 5-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID154684339
Molecular FormulaC35H41F3N6O5
Molecular Weight682.74 g/mol
Exact Mass682.31
IUPAC Nametert-butyl 5-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCN2CC3CC2CN3C(=O)OC(C)(C)C)c(N2CCOCC2)c1
InChIInChI=1S/C35H41F3N6O5/c1-22-29(16-26(19-39-22)41-31(45)23-6-5-7-25(14-23)35(36,37)38)24-15-30(42-8-11-47-12-9-42)32(40-18-24)48-13-10-43-20-28-17-27(43)21-44(28)33(46)49-34(2,3)4/h5-7,14-16,18-19,27-28H,8-13,17,20-21H2,1-4H3,(H,41,45)
InChIKeyFTGAPPYFSGAFJA-UHFFFAOYSA-N
XLogP5.63
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.74
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 154684339) is tert-butyl 5-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCN2CC3CC2CN3C(=O)OC(C)(C)C)c(N2CCOCC2)c1.
What is the InChIKey of tert-butyl 5-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FTGAPPYFSGAFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N6O5/c1-22-29(16-26(19-39-22)41-31(45)23-6-5-7-25(14-23)35(36,37)38)24-15-30(42-8-11-47-12-9-42)32(40-18-24)48-13-10-43-20-28-17-27(43)21-44(28)33(46)49-34(2,3)4/h5-7,14-16,18-19,27-28H,8-13,17,20-21H2,1-4H3,(H,41,45).
What are the key properties of tert-butyl 5-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 682.74 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 154684339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).