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

C27H26F2N8O2 — CID 155576293

About tert-butyl 3-[5-[3-cyano-6-[1-(difluoromethyl)pyrazol-4-yl]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-[1-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 155576293) has the molecular formula C27H26F2N8O2 and a molecular weight of 532.56 g/mol. Its IUPAC name is tert-butyl 3-[5-[3-cyano-6-[1-(difluoromethyl)pyrazol-4-yl]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-[1-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 155576293
• Molecular Formula: C27H26F2N8O2
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.21
• IUPAC Name: tert-butyl 3-[5-[3-cyano-6-[1-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CC1CN(c1ccc(-c3cc(-c4cnn(C(F)F)c4)cn4ncc(C#N)c34)cn1)C2
• InChI: InChI=1S/C27H26F2N8O2/c1-27(2,3)39-26(38)37-20-7-21(37)15-34(14-20)23-5-4-16(9-31-23)22-6-17(19-11-33-36(13-19)25(28)29)12-35-24(22)18(8-30)10-32-35/h4-6,9-13,20-21,25H,7,14-15H2,1-3H3
• InChIKey: WIZOICBGHNDJAZ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 104.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[3-cyano-6-[1-(difluoromethyl)pyrazol-4-yl]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-[1-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 155576293) is tert-butyl 3-[5-[3-cyano-6-[1-(difluoromethyl)pyrazol-4-yl]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-[1-(difluoromethyl)pyrazol-4-yl]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-[1-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1ccc(-c3cc(-c4cnn(C(F)F)c4)cn4ncc(C#N)c34)cn1)C2.

What is the InChIKey of tert-butyl 3-[5-[3-cyano-6-[1-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The InChIKey is WIZOICBGHNDJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N8O2/c1-27(2,3)39-26(38)37-20-7-21(37)15-34(14-20)23-5-4-16(9-31-23)22-6-17(19-11-33-36(13-19)25(28)29)12-35-24(22)18(8-30)10-32-35/h4-6,9-13,20-21,25H,7,14-15H2,1-3H3.

What are the key properties of tert-butyl 3-[5-[3-cyano-6-[1-(difluoromethyl)pyrazol-4-yl]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-[1-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 532.56 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[3-cyano-6-[1-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 155576293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).