tert-butyl 9-[[2-(4-cyano-2-fluoroanilino)-5-ethyl-3-methyl-4-pyridinyl]oxy]-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C28H36FN5O3 — CID 91024036

IUPACtert-butyl 9-[[2-(4-cyano-2-fluoroanilino)-5-ethyl-3-methyl-4-pyridinyl]oxy]-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCCc1cnc(Nc2ccc(C#N)cc2F)c(C)c1OC1C2CN(C)CC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C28H36FN5O3/c1-7-19-12-31-26(32-23-9-8-18(11-30)10-22(23)29)17(2)24(19)36-25-20-13-33(6)14-21(25)16-34(15-20)27(35)37-28(3,4)5/h8-10,12,20-21,25H,7,13-16H2,1-6H3,(H,31,32)
InChIKeyPVWPAHQJYPCSPT-UHFFFAOYSA-N
MW509.63 g/mol
LogP4.88
Rot. Bonds5

About tert-butyl 9-[[2-(4-cyano-2-fluoroanilino)-5-ethyl-3-methyl-4-pyridinyl]oxy]-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 9-[[2-(4-cyano-2-fluoroanilino)-5-ethyl-3-methyl-4-pyridinyl]oxy]-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 91024036) has the molecular formula C28H36FN5O3 and a molecular weight of 509.63 g/mol. Its IUPAC name is tert-butyl 9-[[2-(4-cyano-2-fluoroanilino)-5-ethyl-3-methyl-4-pyridinyl]oxy]-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[[2-(4-cyano-2-fluoroanilino)-5-ethyl-3-methyl-4-pyridinyl]oxy]-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID91024036
Molecular FormulaC28H36FN5O3
Molecular Weight509.63 g/mol
Exact Mass509.28
IUPAC Nametert-butyl 9-[[2-(4-cyano-2-fluoroanilino)-5-ethyl-3-methyl-4-pyridinyl]oxy]-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCCc1cnc(Nc2ccc(C#N)cc2F)c(C)c1OC1C2CN(C)CC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C28H36FN5O3/c1-7-19-12-31-26(32-23-9-8-18(11-30)10-22(23)29)17(2)24(19)36-25-20-13-33(6)14-21(25)16-34(15-20)27(35)37-28(3,4)5/h8-10,12,20-21,25H,7,13-16H2,1-6H3,(H,31,32)
InChIKeyPVWPAHQJYPCSPT-UHFFFAOYSA-N
XLogP4.88
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 9-[[2-(4-cyano-2-fluoroanilino)-5-ethyl-3-methyl-4-pyridinyl]oxy]-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[[2-(4-cyano-2-fluoroanilino)-5-ethyl-3-methyl-4-pyridinyl]oxy]-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 9-[[2-(4-cyano-2-fluoroanilino)-5-ethyl-3-methyl-4-pyridinyl]oxy]-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 91024036) is tert-butyl 9-[[2-(4-cyano-2-fluoroanilino)-5-ethyl-3-methyl-4-pyridinyl]oxy]-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-[[2-(4-cyano-2-fluoroanilino)-5-ethyl-3-methyl-4-pyridinyl]oxy]-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 9-[[2-(4-cyano-2-fluoroanilino)-5-ethyl-3-methyl-4-pyridinyl]oxy]-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is CCc1cnc(Nc2ccc(C#N)cc2F)c(C)c1OC1C2CN(C)CC1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 9-[[2-(4-cyano-2-fluoroanilino)-5-ethyl-3-methyl-4-pyridinyl]oxy]-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is PVWPAHQJYPCSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O3/c1-7-19-12-31-26(32-23-9-8-18(11-30)10-22(23)29)17(2)24(19)36-25-20-13-33(6)14-21(25)16-34(15-20)27(35)37-28(3,4)5/h8-10,12,20-21,25H,7,13-16H2,1-6H3,(H,31,32).
What are the key properties of tert-butyl 9-[[2-(4-cyano-2-fluoroanilino)-5-ethyl-3-methyl-4-pyridinyl]oxy]-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 9-[[2-(4-cyano-2-fluoroanilino)-5-ethyl-3-methyl-4-pyridinyl]oxy]-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 509.63 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[[2-(4-cyano-2-fluoroanilino)-5-ethyl-3-methyl-4-pyridinyl]oxy]-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 91024036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).