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

C32H31F2N7O5 — CID 164730016

About N-[3-[2-(difluoromethoxy)-5-[3-(3-hydroxy-1-methylazetidin-3-yl)phenoxy]phenyl]-1-(oxan-4-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-(oxan-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 164730016) has the molecular formula C32H31F2N7O5 and a molecular weight of 631.64 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-[3-(3-hydroxy-1-methylazetidin-3-yl)phenoxy]phenyl]-1-(oxan-4-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-(oxan-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 164730016
• Molecular Formula: C32H31F2N7O5
• Molecular Weight: 631.64 g/mol
• Exact Mass: 631.24
• IUPAC Name: N-[3-[2-(difluoromethoxy)-5-[3-(3-hydroxy-1-methylazetidin-3-yl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN1CC(O)(c2cccc(Oc3ccc(OC(F)F)c(-c4nn(C5CCOCC5)cc4NC(=O)c4cnn5cccnc45)c3)c2)C1
• InChI: InChI=1S/C32H31F2N7O5/c1-39-18-32(43,19-39)20-4-2-5-22(14-20)45-23-6-7-27(46-31(33)34)24(15-23)28-26(17-41(38-28)21-8-12-44-13-9-21)37-30(42)25-16-36-40-11-3-10-35-29(25)40/h2-7,10-11,14-17,21,31,43H,8-9,12-13,18-19H2,1H3,(H,37,42)
• InChIKey: VGHCFCGXUMQDHE-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 128.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.64
LogP ≤ 5	4.72
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-(oxan-4-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-(oxan-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 164730016) is N-[3-[2-(difluoromethoxy)-5-[3-(3-hydroxy-1-methylazetidin-3-yl)phenoxy]phenyl]-1-(oxan-4-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-(oxan-4-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-(oxan-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CC(O)(c2cccc(Oc3ccc(OC(F)F)c(-c4nn(C5CCOCC5)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-(oxan-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is VGHCFCGXUMQDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N7O5/c1-39-18-32(43,19-39)20-4-2-5-22(14-20)45-23-6-7-27(46-31(33)34)24(15-23)28-26(17-41(38-28)21-8-12-44-13-9-21)37-30(42)25-16-36-40-11-3-10-35-29(25)40/h2-7,10-11,14-17,21,31,43H,8-9,12-13,18-19H2,1H3,(H,37,42).

What are the key properties of N-[3-[2-(difluoromethoxy)-5-[3-(3-hydroxy-1-methylazetidin-3-yl)phenoxy]phenyl]-1-(oxan-4-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-(oxan-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 631.64 g/mol, XLogP of 4.72, 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-(oxan-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 164730016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).