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

C26H25F2N9O2 — CID 155576270

About tert-butyl 3-[5-[3-cyano-6-[1-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-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]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 155576270) has the molecular formula C26H25F2N9O2 and a molecular weight of 533.54 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]pyrazin-2-yl]-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]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 155576270
• Molecular Formula: C26H25F2N9O2
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.21
• IUPAC Name: tert-butyl 3-[5-[3-cyano-6-[1-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CC1CN(c1cnc(-c3cc(-c4cnn(C(F)F)c4)cn4ncc(C#N)c34)cn1)C2
• InChI: InChI=1S/C26H25F2N9O2/c1-26(2,3)39-25(38)37-18-5-19(37)14-34(13-18)22-10-30-21(9-31-22)20-4-15(17-8-33-36(12-17)24(27)28)11-35-23(20)16(6-29)7-32-35/h4,7-12,18-19,24H,5,13-14H2,1-3H3
• InChIKey: JHXKZIFBBRZKDD-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 117.47 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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]pyrazin-2-yl]-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]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 155576270) is tert-butyl 3-[5-[3-cyano-6-[1-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-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]pyrazin-2-yl]-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]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1cnc(-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]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The InChIKey is JHXKZIFBBRZKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N9O2/c1-26(2,3)39-25(38)37-18-5-19(37)14-34(13-18)22-10-30-21(9-31-22)20-4-15(17-8-33-36(12-17)24(27)28)11-35-23(20)16(6-29)7-32-35/h4,7-12,18-19,24H,5,13-14H2,1-3H3.

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]pyrazin-2-yl]-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]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 533.54 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 10 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]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 155576270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).