N-[3-[2-(difluoromethoxy)-5-[3-(3-hydroxy-1-methylazetidin-3-yl)phenoxy]phenyl]-1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H27F2N7O5 — CID 164729974

About N-[3-[2-(difluoromethoxy)-5-[3-(3-hydroxy-1-methylazetidin-3-yl)phenoxy]phenyl]-1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-[3-(3-hydroxy-1-methylazetidin-3-yl)phenoxy]phenyl]-1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 164729974) has the molecular formula C30H27F2N7O5 and a molecular weight of 603.59 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-[3-(3-hydroxy-1-methylazetidin-3-yl)phenoxy]phenyl]-1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(difluoromethoxy)-5-[3-(3-hydroxy-1-methylazetidin-3-yl)phenoxy]phenyl]-1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 164729974
• Molecular Formula: C30H27F2N7O5
• Molecular Weight: 603.59 g/mol
• Exact Mass: 603.20
• IUPAC Name: N-[3-[2-(difluoromethoxy)-5-[3-(3-hydroxy-1-methylazetidin-3-yl)phenoxy]phenyl]-1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN1CC(O)(c2cccc(Oc3ccc(OC(F)F)c(-c4nn(C5COC5)cc4NC(=O)c4cnn5cccnc45)c3)c2)C1
• InChI: InChI=1S/C30H27F2N7O5/c1-37-16-30(41,17-37)18-4-2-5-20(10-18)43-21-6-7-25(44-29(31)32)22(11-21)26-24(13-39(36-26)19-14-42-15-19)35-28(40)23-12-34-38-9-3-8-33-27(23)38/h2-13,19,29,41H,14-17H2,1H3,(H,35,40)
• InChIKey: IAZOJEPKTHKYJF-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 128.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.59
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-[3-(3-hydroxy-1-methylazetidin-3-yl)phenoxy]phenyl]-1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[2-(difluoromethoxy)-5-[3-(3-hydroxy-1-methylazetidin-3-yl)phenoxy]phenyl]-1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 164729974) is N-[3-[2-(difluoromethoxy)-5-[3-(3-hydroxy-1-methylazetidin-3-yl)phenoxy]phenyl]-1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-[3-(3-hydroxy-1-methylazetidin-3-yl)phenoxy]phenyl]-1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-[3-(3-hydroxy-1-methylazetidin-3-yl)phenoxy]phenyl]-1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CC(O)(c2cccc(Oc3ccc(OC(F)F)c(-c4nn(C5COC5)cc4NC(=O)c4cnn5cccnc45)c3)c2)C1.

What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-[3-(3-hydroxy-1-methylazetidin-3-yl)phenoxy]phenyl]-1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is IAZOJEPKTHKYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N7O5/c1-37-16-30(41,17-37)18-4-2-5-20(10-18)43-21-6-7-25(44-29(31)32)22(11-21)26-24(13-39(36-26)19-14-42-15-19)35-28(40)23-12-34-38-9-3-8-33-27(23)38/h2-13,19,29,41H,14-17H2,1H3,(H,35,40).

What are the key properties of N-[3-[2-(difluoromethoxy)-5-[3-(3-hydroxy-1-methylazetidin-3-yl)phenoxy]phenyl]-1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[2-(difluoromethoxy)-5-[3-(3-hydroxy-1-methylazetidin-3-yl)phenoxy]phenyl]-1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 603.59 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(difluoromethoxy)-5-[3-(3-hydroxy-1-methylazetidin-3-yl)phenoxy]phenyl]-1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 164729974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).