N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H20ClF3N6O2S — CID 118522876

About N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522876) has the molecular formula C27H20ClF3N6O2S and a molecular weight of 585.01 g/mol. Its IUPAC name is N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522876
• Molecular Formula: C27H20ClF3N6O2S
• Molecular Weight: 585.01 g/mol
• Exact Mass: 584.10
• IUPAC Name: N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1sc(-c2ccc(CN3CC(F)C3)cc2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
• InChI: InChI=1S/C27H20ClF3N6O2S/c28-17-6-7-21(39-27(30)31)19(10-17)22-26(35-24(38)20-11-33-37-9-1-8-32-23(20)37)40-25(34-22)16-4-2-15(3-5-16)12-36-13-18(29)14-36/h1-11,18,27H,12-14H2,(H,35,38)
• InChIKey: QJPQQWJPPVTUDB-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.01
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522876) is N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1sc(-c2ccc(CN3CC(F)C3)cc2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.

What is the InChIKey of N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is QJPQQWJPPVTUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N6O2S/c28-17-6-7-21(39-27(30)31)19(10-17)22-26(35-24(38)20-11-33-37-9-1-8-32-23(20)37)40-25(34-22)16-4-2-15(3-5-16)12-36-13-18(29)14-36/h1-11,18,27H,12-14H2,(H,35,38).

What are the key properties of N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 585.01 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).