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

C27H19ClF5N5O2 — CID 166822741

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

N-[3-(2-chloro-5-fluorophenyl)-6-[(1,3-dimethylpyrazol-4-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166822741) has the molecular formula C27H19ClF5N5O2 and a molecular weight of 575.93 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-[(1,3-dimethylpyrazol-4-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-6-[(1,3-dimethylpyrazol-4-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 166822741
• Molecular Formula: C27H19ClF5N5O2
• Molecular Weight: 575.93 g/mol
• Exact Mass: 575.11
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-6-[(1,3-dimethylpyrazol-4-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: Cc1nn(C)cc1Nc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl
• InChI: InChI=1S/C27H19ClF5N5O2/c1-12-22(11-38(2)37-12)34-17-9-19-23(24(36-26(19)40)18-8-15(29)3-4-20(18)28)21(10-17)35-25(39)13-5-14(27(31,32)33)7-16(30)6-13/h3-11,24,34H,1-2H3,(H,35,39)(H,36,40)
• InChIKey: YGDVZAWGCMAQCL-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 88.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.93
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-[(1,3-dimethylpyrazol-4-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166822741) is N-[3-(2-chloro-5-fluorophenyl)-6-[(1,3-dimethylpyrazol-4-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-[(1,3-dimethylpyrazol-4-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cc1nn(C)cc1Nc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl.

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

The InChIKey is YGDVZAWGCMAQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF5N5O2/c1-12-22(11-38(2)37-12)34-17-9-19-23(24(36-26(19)40)18-8-15(29)3-4-20(18)28)21(10-17)35-25(39)13-5-14(27(31,32)33)7-16(30)6-13/h3-11,24,34H,1-2H3,(H,35,39)(H,36,40).

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

N-[3-(2-chloro-5-fluorophenyl)-6-[(1,3-dimethylpyrazol-4-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 575.93 g/mol, XLogP of 6.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-fluorophenyl)-6-[(1,3-dimethylpyrazol-4-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166822741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).