tert-butyl 3-[5-[3-cyano-6-[1-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.2.1]octane-6-carboxylate

C28H28F2N8O2 — CID 155576271

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[3.2.1]octane-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[3.2.1]octane-6-carboxylate (PubChem CID 155576271) has the molecular formula C28H28F2N8O2 and a molecular weight of 546.58 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[3.2.1]octane-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[3.2.1]octane-6-carboxylate
• PubChem CID: 155576271
• Molecular Formula: C28H28F2N8O2
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.23
• 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[3.2.1]octane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2CC1CN(c1ccc(-c3cc(-c4cnn(C(F)F)c4)cn4ncc(C#N)c34)cn1)C2
• InChI: InChI=1S/C28H28F2N8O2/c1-28(2,3)40-27(39)36-13-17-6-22(36)16-35(12-17)24-5-4-18(9-32-24)23-7-19(21-11-34-38(15-21)26(29)30)14-37-25(23)20(8-31)10-33-37/h4-5,7,9-11,14-15,17,22,26H,6,12-13,16H2,1-3H3
• InChIKey: OBAFMTBHULOTER-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 104.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	4.97
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[3.2.1]octane-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[3.2.1]octane-6-carboxylate (CID 155576271) 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[3.2.1]octane-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[3.2.1]octane-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[3.2.1]octane-6-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN(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[3.2.1]octane-6-carboxylate?

The InChIKey is OBAFMTBHULOTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N8O2/c1-28(2,3)40-27(39)36-13-17-6-22(36)16-35(12-17)24-5-4-18(9-32-24)23-7-19(21-11-34-38(15-21)26(29)30)14-37-25(23)20(8-31)10-33-37/h4-5,7,9-11,14-15,17,22,26H,6,12-13,16H2,1-3H3.

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[3.2.1]octane-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[3.2.1]octane-6-carboxylate has a molecular weight of 546.58 g/mol, XLogP of 4.97, 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[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 155576271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).