tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C27H32N6O4 — CID 134435575

IUPACtert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(O)COc1cc(-c2ccc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C27H32N6O4/c1-26(2,3)37-25(34)33-19-8-20(33)14-31(13-19)23-7-6-17(11-29-23)22-9-21(36-16-27(4,5)35)15-32-24(22)18(10-28)12-30-32/h6-7,9,11-12,15,19-20,35H,8,13-14,16H2,1-5H3
InChIKeyDEMIZSDKOCCOGF-UHFFFAOYSA-N
MW504.59 g/mol
LogP3.62
Rot. Bonds5

About tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 134435575) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID134435575
Molecular FormulaC27H32N6O4
Molecular Weight504.59 g/mol
Exact Mass504.25
IUPAC Nametert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(O)COc1cc(-c2ccc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C27H32N6O4/c1-26(2,3)37-25(34)33-19-8-20(33)14-31(13-19)23-7-6-17(11-29-23)22-9-21(36-16-27(4,5)35)15-32-24(22)18(10-28)12-30-32/h6-7,9,11-12,15,19-20,35H,8,13-14,16H2,1-5H3
InChIKeyDEMIZSDKOCCOGF-UHFFFAOYSA-N
XLogP3.62
TPSA116.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 134435575) is tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(O)COc1cc(-c2ccc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is DEMIZSDKOCCOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-26(2,3)37-25(34)33-19-8-20(33)14-31(13-19)23-7-6-17(11-29-23)22-9-21(36-16-27(4,5)35)15-32-24(22)18(10-28)12-30-32/h6-7,9,11-12,15,19-20,35H,8,13-14,16H2,1-5H3.
What are the key properties of tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 504.59 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 134435575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).