tert-butyl 5-[2-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

C29H33FN8O3 — CID 71494064

About tert-butyl 5-[2-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

tert-butyl 5-[2-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 71494064) has the molecular formula C29H33FN8O3 and a molecular weight of 560.63 g/mol. Its IUPAC name is tert-butyl 5-[2-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[2-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 71494064
• Molecular Formula: C29H33FN8O3
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.27
• IUPAC Name: tert-butyl 5-[2-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2CCC1CN2C(=O)Cn1ccc(Nc2cc3c(cn2)cnn3Cc2ccccc2F)n1
• InChI: InChI=1S/C29H33FN8O3/c1-29(2,3)41-28(40)37-17-21-8-9-22(37)16-36(21)27(39)18-35-11-10-25(34-35)33-26-12-24-20(13-31-26)14-32-38(24)15-19-6-4-5-7-23(19)30/h4-7,10-14,21-22H,8-9,15-18H2,1-3H3,(H,31,33,34)
• InChIKey: YRSIYZUJOJRXPD-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 110.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of tert-butyl 5-[2-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (CID 71494064) is tert-butyl 5-[2-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[2-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[2-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CCC1CN2C(=O)Cn1ccc(Nc2cc3c(cn2)cnn3Cc2ccccc2F)n1.

What is the InChIKey of tert-butyl 5-[2-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is YRSIYZUJOJRXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O3/c1-29(2,3)41-28(40)37-17-21-8-9-22(37)16-36(21)27(39)18-35-11-10-25(34-35)33-26-12-24-20(13-31-26)14-32-38(24)15-19-6-4-5-7-23(19)30/h4-7,10-14,21-22H,8-9,15-18H2,1-3H3,(H,31,33,34).

What are the key properties of tert-butyl 5-[2-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?

tert-butyl 5-[2-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 560.63 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[2-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 71494064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).