[2-[[1-tert-butyl-3-(2,3-difluorophenyl)pyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone

C28H26F2N4O3 — CID 164611260

About [2-[[1-tert-butyl-3-(2,3-difluorophenyl)pyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone

[2-[[1-tert-butyl-3-(2,3-difluorophenyl)pyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 164611260) has the molecular formula C28H26F2N4O3 and a molecular weight of 504.54 g/mol. Its IUPAC name is [2-[[1-tert-butyl-3-(2,3-difluorophenyl)pyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

• Compound Name: [2-[[1-tert-butyl-3-(2,3-difluorophenyl)pyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone
• PubChem CID: 164611260
• Molecular Formula: C28H26F2N4O3
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.20
• IUPAC Name: [2-[[1-tert-butyl-3-(2,3-difluorophenyl)pyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone
• SMILES: CC(C)(C)n1nc(-c2cccc(F)c2F)cc1Nc1cc(O)cc(O)c1C(=O)N1Cc2ccccc2C1
• InChI: InChI=1S/C28H26F2N4O3/c1-28(2,3)34-24(13-21(32-34)19-9-6-10-20(29)26(19)30)31-22-11-18(35)12-23(36)25(22)27(37)33-14-16-7-4-5-8-17(16)15-33/h4-13,31,35-36H,14-15H2,1-3H3
• InChIKey: IJLPSFWLFUBDOL-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 90.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[[1-tert-butyl-3-(2,3-difluorophenyl)pyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone?

The IUPAC name of [2-[[1-tert-butyl-3-(2,3-difluorophenyl)pyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone (CID 164611260) is [2-[[1-tert-butyl-3-(2,3-difluorophenyl)pyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone.

What is the SMILES notation for [2-[[1-tert-butyl-3-(2,3-difluorophenyl)pyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone?

The canonical SMILES for [2-[[1-tert-butyl-3-(2,3-difluorophenyl)pyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone is CC(C)(C)n1nc(-c2cccc(F)c2F)cc1Nc1cc(O)cc(O)c1C(=O)N1Cc2ccccc2C1.

What is the InChIKey of [2-[[1-tert-butyl-3-(2,3-difluorophenyl)pyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone?

The InChIKey is IJLPSFWLFUBDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O3/c1-28(2,3)34-24(13-21(32-34)19-9-6-10-20(29)26(19)30)31-22-11-18(35)12-23(36)25(22)27(37)33-14-16-7-4-5-8-17(16)15-33/h4-13,31,35-36H,14-15H2,1-3H3.

What are the key properties of [2-[[1-tert-butyl-3-(2,3-difluorophenyl)pyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone?

[2-[[1-tert-butyl-3-(2,3-difluorophenyl)pyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 504.54 g/mol, XLogP of 5.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-tert-butyl-3-(2,3-difluorophenyl)pyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 164611260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).