tert-butyl N-[2-[[5,5-difluoro-3-(2-oxaspiro[5.5]undecan-9-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate

C26H42F2N4O3 — CID 139456621

About tert-butyl N-[2-[[5,5-difluoro-3-(2-oxaspiro[5.5]undecan-9-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[5,5-difluoro-3-(2-oxaspiro[5.5]undecan-9-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 139456621) has the molecular formula C26H42F2N4O3 and a molecular weight of 496.64 g/mol. Its IUPAC name is tert-butyl N-[2-[[5,5-difluoro-3-(2-oxaspiro[5.5]undecan-9-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5,5-difluoro-3-(2-oxaspiro[5.5]undecan-9-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 139456621
• Molecular Formula: C26H42F2N4O3
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.32
• IUPAC Name: tert-butyl N-[2-[[5,5-difluoro-3-(2-oxaspiro[5.5]undecan-9-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CN(CCN(C)C(=O)OC(C)(C)C)Cc1nn2c(c1C1CCC3(CCCOC3)CC1)CC(F)(F)C2
• InChI: InChI=1S/C26H42F2N4O3/c1-24(2,3)35-23(33)31(5)13-12-30(4)16-20-22(21-15-26(27,28)17-32(21)29-20)19-7-10-25(11-8-19)9-6-14-34-18-25/h19H,6-18H2,1-5H3
• InChIKey: FCWCIBGEWXKOQM-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5,5-difluoro-3-(2-oxaspiro[5.5]undecan-9-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[[5,5-difluoro-3-(2-oxaspiro[5.5]undecan-9-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate (CID 139456621) is tert-butyl N-[2-[[5,5-difluoro-3-(2-oxaspiro[5.5]undecan-9-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[5,5-difluoro-3-(2-oxaspiro[5.5]undecan-9-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[5,5-difluoro-3-(2-oxaspiro[5.5]undecan-9-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)OC(C)(C)C)Cc1nn2c(c1C1CCC3(CCCOC3)CC1)CC(F)(F)C2.

What is the InChIKey of tert-butyl N-[2-[[5,5-difluoro-3-(2-oxaspiro[5.5]undecan-9-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is FCWCIBGEWXKOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42F2N4O3/c1-24(2,3)35-23(33)31(5)13-12-30(4)16-20-22(21-15-26(27,28)17-32(21)29-20)19-7-10-25(11-8-19)9-6-14-34-18-25/h19H,6-18H2,1-5H3.

What are the key properties of tert-butyl N-[2-[[5,5-difluoro-3-(2-oxaspiro[5.5]undecan-9-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[[5,5-difluoro-3-(2-oxaspiro[5.5]undecan-9-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 496.64 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5,5-difluoro-3-(2-oxaspiro[5.5]undecan-9-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 139456621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).