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

C28H33N7O4 — CID 166928353

About tert-butyl 3-[5-[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]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-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 166928353) has the molecular formula C28H33N7O4 and a molecular weight of 531.62 g/mol. Its IUPAC name is tert-butyl 3-[5-[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 166928353
• Molecular Formula: C28H33N7O4
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.26
• IUPAC Name: tert-butyl 3-[5-[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1cc(-c2ccc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C28H33N7O4/c1-27(2,3)38-25(36)32-19-9-22(24-18(11-29)13-31-34(24)14-19)17-7-8-23(30-12-17)33-15-20-10-21(16-33)35(20)26(37)39-28(4,5)6/h7-9,12-14,20-21H,10,15-16H2,1-6H3,(H,32,36)
• InChIKey: YBWBPHSQJJOGSJ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 125.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]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-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 166928353) is tert-butyl 3-[5-[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]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-methylpropan-2-yl)oxycarbonylamino]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-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)Nc1cc(-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-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The InChIKey is YBWBPHSQJJOGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O4/c1-27(2,3)38-25(36)32-19-9-22(24-18(11-29)13-31-34(24)14-19)17-7-8-23(30-12-17)33-15-20-10-21(16-33)35(20)26(37)39-28(4,5)6/h7-9,12-14,20-21H,10,15-16H2,1-6H3,(H,32,36).

What are the key properties of tert-butyl 3-[5-[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]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-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 531.62 g/mol, XLogP of 4.81, 3 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-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 166928353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).