N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrazolo[1,5-a]pyrimidin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C28H15ClF5N5O2 — CID 176619123

About N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrazolo[1,5-a]pyrimidin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrazolo[1,5-a]pyrimidin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619123) has the molecular formula C28H15ClF5N5O2 and a molecular weight of 583.90 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrazolo[1,5-a]pyrimidin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrazolo[1,5-a]pyrimidin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 176619123
• Molecular Formula: C28H15ClF5N5O2
• Molecular Weight: 583.90 g/mol
• Exact Mass: 583.08
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrazolo[1,5-a]pyrimidin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc(-c2cnn3cccnc23)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H15ClF5N5O2/c29-21-3-2-16(30)11-18(21)24-23-19(27(41)38-24)8-13(20-12-36-39-5-1-4-35-25(20)39)9-22(23)37-26(40)14-6-15(28(32,33)34)10-17(31)7-14/h1-12,24H,(H,37,40)(H,38,41)
• InChIKey: FORVIDYAQXZDPN-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.90
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrazolo[1,5-a]pyrimidin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrazolo[1,5-a]pyrimidin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619123) is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrazolo[1,5-a]pyrimidin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrazolo[1,5-a]pyrimidin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrazolo[1,5-a]pyrimidin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(-c2cnn3cccnc23)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrazolo[1,5-a]pyrimidin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is FORVIDYAQXZDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15ClF5N5O2/c29-21-3-2-16(30)11-18(21)24-23-19(27(41)38-24)8-13(20-12-36-39-5-1-4-35-25(20)39)9-22(23)37-26(40)14-6-15(28(32,33)34)10-17(31)7-14/h1-12,24H,(H,37,40)(H,38,41).

What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrazolo[1,5-a]pyrimidin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrazolo[1,5-a]pyrimidin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 583.90 g/mol, XLogP of 6.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrazolo[1,5-a]pyrimidin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).