tert-butyl 3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazin-2-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C21H28F2N6O4 — CID 178069710

IUPACtert-butyl 3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazin-2-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(Oc1cncc(Nc3cc(OC(F)F)n[nH]3)n1)C2
InChIInChI=1S/C21H28F2N6O4/c1-21(2,3)33-20(30)29-12-5-4-6-13(29)8-14(7-12)31-18-11-24-10-16(26-18)25-15-9-17(28-27-15)32-19(22)23/h9-14,19H,4-8H2,1-3H3,(H2,25,26,27,28)
InChIKeyVAVJBGQZYOBZAH-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.24
Rot. Bonds6

About tert-butyl 3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazin-2-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazin-2-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 178069710) has the molecular formula C21H28F2N6O4 and a molecular weight of 466.49 g/mol. Its IUPAC name is tert-butyl 3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazin-2-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazin-2-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID178069710
Molecular FormulaC21H28F2N6O4
Molecular Weight466.49 g/mol
Exact Mass466.21
IUPAC Nametert-butyl 3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazin-2-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(Oc1cncc(Nc3cc(OC(F)F)n[nH]3)n1)C2
InChIInChI=1S/C21H28F2N6O4/c1-21(2,3)33-20(30)29-12-5-4-6-13(29)8-14(7-12)31-18-11-24-10-16(26-18)25-15-9-17(28-27-15)32-19(22)23/h9-14,19H,4-8H2,1-3H3,(H2,25,26,27,28)
InChIKeyVAVJBGQZYOBZAH-UHFFFAOYSA-N
XLogP4.24
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazin-2-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-[(3-methoxy-1H-pyrazol-5-yl)amino]pyrazin-2-yl]oxypiperidine-1-carboxylic acid
CID 178069690
tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661646
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
trans-(1R,3R)-3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazolo[3,4-b]pyrazin-1-yl]cyclopentan-1-ol
CID 168751938
tert-butyl 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 66840399
tert-butyl 3-(6-methylpyrazine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950639
tert-butyl (1R,5S)-3-[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175793111
tert-butyl (1R,5S)-3-[[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67424518
tert-butyl (1S,5R)-3-[[4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661618
tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
tert-butyl (1S,5R)-3-[(4-cyano-6-phenyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 66882245

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazin-2-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazin-2-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 178069710) is tert-butyl 3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazin-2-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazin-2-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazin-2-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(Oc1cncc(Nc3cc(OC(F)F)n[nH]3)n1)C2.
What is the InChIKey of tert-butyl 3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazin-2-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is VAVJBGQZYOBZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N6O4/c1-21(2,3)33-20(30)29-12-5-4-6-13(29)8-14(7-12)31-18-11-24-10-16(26-18)25-15-9-17(28-27-15)32-19(22)23/h9-14,19H,4-8H2,1-3H3,(H2,25,26,27,28).
What are the key properties of tert-butyl 3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazin-2-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazin-2-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[[3-(difluoromethoxy)-1H-pyrazol-5-yl]amino]pyrazin-2-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 178069710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).