tert-butyl 9-[3-cyclobutyl-1-(4-fluorophenyl)-6-methoxycarbonylpyrazolo[5,4-b]pyridin-4-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

C32H40FN5O4 — CID 126741833

About tert-butyl 9-[3-cyclobutyl-1-(4-fluorophenyl)-6-methoxycarbonylpyrazolo[5,4-b]pyridin-4-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[3-cyclobutyl-1-(4-fluorophenyl)-6-methoxycarbonylpyrazolo[5,4-b]pyridin-4-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 126741833) has the molecular formula C32H40FN5O4 and a molecular weight of 577.70 g/mol. Its IUPAC name is tert-butyl 9-[3-cyclobutyl-1-(4-fluorophenyl)-6-methoxycarbonylpyrazolo[5,4-b]pyridin-4-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-[3-cyclobutyl-1-(4-fluorophenyl)-6-methoxycarbonylpyrazolo[5,4-b]pyridin-4-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• PubChem CID: 126741833
• Molecular Formula: C32H40FN5O4
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.31
• IUPAC Name: tert-butyl 9-[3-cyclobutyl-1-(4-fluorophenyl)-6-methoxycarbonylpyrazolo[5,4-b]pyridin-4-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• SMILES: COC(=O)c1cc(N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
• InChI: InChI=1S/C32H40FN5O4/c1-31(2,3)42-30(40)37-18-14-32(15-19-37)12-16-36(17-13-32)25-20-24(29(39)41-4)34-28-26(25)27(21-6-5-7-21)35-38(28)23-10-8-22(33)9-11-23/h8-11,20-21H,5-7,12-19H2,1-4H3
• InChIKey: KINIRDORHXNBEF-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 89.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[3-cyclobutyl-1-(4-fluorophenyl)-6-methoxycarbonylpyrazolo[5,4-b]pyridin-4-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The IUPAC name of tert-butyl 9-[3-cyclobutyl-1-(4-fluorophenyl)-6-methoxycarbonylpyrazolo[5,4-b]pyridin-4-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 126741833) is tert-butyl 9-[3-cyclobutyl-1-(4-fluorophenyl)-6-methoxycarbonylpyrazolo[5,4-b]pyridin-4-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

What is the SMILES notation for tert-butyl 9-[3-cyclobutyl-1-(4-fluorophenyl)-6-methoxycarbonylpyrazolo[5,4-b]pyridin-4-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The canonical SMILES for tert-butyl 9-[3-cyclobutyl-1-(4-fluorophenyl)-6-methoxycarbonylpyrazolo[5,4-b]pyridin-4-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is COC(=O)c1cc(N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.

What is the InChIKey of tert-butyl 9-[3-cyclobutyl-1-(4-fluorophenyl)-6-methoxycarbonylpyrazolo[5,4-b]pyridin-4-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The InChIKey is KINIRDORHXNBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN5O4/c1-31(2,3)42-30(40)37-18-14-32(15-19-37)12-16-36(17-13-32)25-20-24(29(39)41-4)34-28-26(25)27(21-6-5-7-21)35-38(28)23-10-8-22(33)9-11-23/h8-11,20-21H,5-7,12-19H2,1-4H3.

What are the key properties of tert-butyl 9-[3-cyclobutyl-1-(4-fluorophenyl)-6-methoxycarbonylpyrazolo[5,4-b]pyridin-4-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

tert-butyl 9-[3-cyclobutyl-1-(4-fluorophenyl)-6-methoxycarbonylpyrazolo[5,4-b]pyridin-4-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 577.70 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[3-cyclobutyl-1-(4-fluorophenyl)-6-methoxycarbonylpyrazolo[5,4-b]pyridin-4-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 126741833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).