N-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide

C27H17ClF5N5O3 — CID 166821992

About N-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide

N-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 166821992) has the molecular formula C27H17ClF5N5O3 and a molecular weight of 589.91 g/mol. Its IUPAC name is N-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide
• PubChem CID: 166821992
• Molecular Formula: C27H17ClF5N5O3
• Molecular Weight: 589.91 g/mol
• Exact Mass: 589.09
• IUPAC Name: N-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide
• SMILES: Cn1cc(C(=O)Nc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)cn1
• InChI: InChI=1S/C27H17ClF5N5O3/c1-38-11-13(10-34-38)25(40)35-17-8-19-22(23(37-26(19)41)18-7-15(29)2-3-20(18)28)21(9-17)36-24(39)12-4-14(27(31,32)33)6-16(30)5-12/h2-11,23H,1H3,(H,35,40)(H,36,39)(H,37,41)
• InChIKey: HFZFHCUTKHFZJQ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 105.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.91
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide?

The IUPAC name of N-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide (CID 166821992) is N-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for N-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide?

The canonical SMILES for N-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)cn1.

What is the InChIKey of N-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide?

The InChIKey is HFZFHCUTKHFZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF5N5O3/c1-38-11-13(10-34-38)25(40)35-17-8-19-22(23(37-26(19)41)18-7-15(29)2-3-20(18)28)21(9-17)36-24(39)12-4-14(27(31,32)33)6-16(30)5-12/h2-11,23H,1H3,(H,35,40)(H,36,39)(H,37,41).

What are the key properties of N-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide?

N-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 589.91 g/mol, XLogP of 5.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 166821992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).