tert-butyl 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

C30H33F2N5O4 — CID 126655279

About tert-butyl 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 126655279) has the molecular formula C30H33F2N5O4 and a molecular weight of 565.62 g/mol. Its IUPAC name is tert-butyl 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
• PubChem CID: 126655279
• Molecular Formula: C30H33F2N5O4
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.25
• IUPAC Name: tert-butyl 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3F)cc(-n3ccc(N4CCC5(CCOCC5)CC4)n3)c2C1=O
• InChI: InChI=1S/C30H33F2N5O4/c1-29(2,3)41-28(39)36-18-22-26(27(36)38)23(17-21(33-22)25-19(31)5-4-6-20(25)32)37-12-7-24(34-37)35-13-8-30(9-14-35)10-15-40-16-11-30/h4-7,12,17H,8-11,13-16,18H2,1-3H3
• InChIKey: ZWDZLEAUKLJEBZ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 89.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?

The IUPAC name of tert-butyl 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate (CID 126655279) is tert-butyl 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate.

What is the SMILES notation for tert-butyl 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?

The canonical SMILES for tert-butyl 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3F)cc(-n3ccc(N4CCC5(CCOCC5)CC4)n3)c2C1=O.

What is the InChIKey of tert-butyl 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?

The InChIKey is ZWDZLEAUKLJEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O4/c1-29(2,3)41-28(39)36-18-22-26(27(36)38)23(17-21(33-22)25-19(31)5-4-6-20(25)32)37-12-7-24(34-37)35-13-8-30(9-14-35)10-15-40-16-11-30/h4-7,12,17H,8-11,13-16,18H2,1-3H3.

What are the key properties of tert-butyl 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?

tert-butyl 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 565.62 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126655279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).