tert-butyl N-[5-(3,3-difluoroazetidin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate

C29H33F4N7O4 — CID 140927957

About tert-butyl N-[5-(3,3-difluoroazetidin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate

tert-butyl N-[5-(3,3-difluoroazetidin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate (PubChem CID 140927957) has the molecular formula C29H33F4N7O4 and a molecular weight of 619.62 g/mol. Its IUPAC name is tert-butyl N-[5-(3,3-difluoroazetidin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-(3,3-difluoroazetidin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
• PubChem CID: 140927957
• Molecular Formula: C29H33F4N7O4
• Molecular Weight: 619.62 g/mol
• Exact Mass: 619.25
• IUPAC Name: tert-butyl N-[5-(3,3-difluoroazetidin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
• SMILES: COc1ccc(-c2c(C)nn3c(N(Cc4cc(C)nn4C)C(=O)OC(C)(C)C)cc(N4CC(F)(F)C4)nc23)cc1OC(F)F
• InChI: InChI=1S/C29H33F4N7O4/c1-16-10-19(37(6)35-16)13-39(27(41)44-28(3,4)5)23-12-22(38-14-29(32,33)15-38)34-25-24(17(2)36-40(23)25)18-8-9-20(42-7)21(11-18)43-26(30)31/h8-12,26H,13-15H2,1-7H3
• InChIKey: KRFUAHWUPCDVPB-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 99.25 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.62
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3,3-difluoroazetidin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?

The IUPAC name of tert-butyl N-[5-(3,3-difluoroazetidin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate (CID 140927957) is tert-butyl N-[5-(3,3-difluoroazetidin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-(3,3-difluoroazetidin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[5-(3,3-difluoroazetidin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate is COc1ccc(-c2c(C)nn3c(N(Cc4cc(C)nn4C)C(=O)OC(C)(C)C)cc(N4CC(F)(F)C4)nc23)cc1OC(F)F.

What is the InChIKey of tert-butyl N-[5-(3,3-difluoroazetidin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?

The InChIKey is KRFUAHWUPCDVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F4N7O4/c1-16-10-19(37(6)35-16)13-39(27(41)44-28(3,4)5)23-12-22(38-14-29(32,33)15-38)34-25-24(17(2)36-40(23)25)18-8-9-20(42-7)21(11-18)43-26(30)31/h8-12,26H,13-15H2,1-7H3.

What are the key properties of tert-butyl N-[5-(3,3-difluoroazetidin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?

tert-butyl N-[5-(3,3-difluoroazetidin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate has a molecular weight of 619.62 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-(3,3-difluoroazetidin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate is sourced from PubChem (CID 140927957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).