N-[3-[2-(difluoromethoxy)-5-[4-fluoro-3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H22F3N7O4 — CID 164729998

About N-[3-[2-(difluoromethoxy)-5-[4-fluoro-3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-[4-fluoro-3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 164729998) has the molecular formula C27H22F3N7O4 and a molecular weight of 565.51 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-[4-fluoro-3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(difluoromethoxy)-5-[4-fluoro-3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 164729998
• Molecular Formula: C27H22F3N7O4
• Molecular Weight: 565.51 g/mol
• Exact Mass: 565.17
• IUPAC Name: N-[3-[2-(difluoromethoxy)-5-[4-fluoro-3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Oc3ccc(F)c(C4(O)CNC4)c3)ccc2OC(F)F)n1
• InChI: InChI=1S/C27H22F3N7O4/c1-36-12-21(34-25(38)18-11-33-37-8-2-7-32-24(18)37)23(35-36)17-9-15(4-6-22(17)41-26(29)30)40-16-3-5-20(28)19(10-16)27(39)13-31-14-27/h2-12,26,31,39H,13-14H2,1H3,(H,34,38)
• InChIKey: HPBFEGMMIMPGGJ-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 127.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.51
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-[4-fluoro-3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[2-(difluoromethoxy)-5-[4-fluoro-3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 164729998) is N-[3-[2-(difluoromethoxy)-5-[4-fluoro-3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-[4-fluoro-3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-[4-fluoro-3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Oc3ccc(F)c(C4(O)CNC4)c3)ccc2OC(F)F)n1.

What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-[4-fluoro-3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is HPBFEGMMIMPGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O4/c1-36-12-21(34-25(38)18-11-33-37-8-2-7-32-24(18)37)23(35-36)17-9-15(4-6-22(17)41-26(29)30)40-16-3-5-20(28)19(10-16)27(39)13-31-14-27/h2-12,26,31,39H,13-14H2,1H3,(H,34,38).

What are the key properties of N-[3-[2-(difluoromethoxy)-5-[4-fluoro-3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[2-(difluoromethoxy)-5-[4-fluoro-3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 565.51 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(difluoromethoxy)-5-[4-fluoro-3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 164729998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).