[2-[[3-(2,3-dimethylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone

C27H25FN4O3 — CID 164613206

IUPAC[2-[[3-(2,3-dimethylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone
SMILESCc1cccc(-c2cc(Nc3cc(O)cc(O)c3C(=O)N3Cc4cccc(F)c4C3)n(C)n2)c1C
InChIInChI=1S/C27H25FN4O3/c1-15-6-4-8-19(16(15)2)22-12-25(31(3)30-22)29-23-10-18(33)11-24(34)26(23)27(35)32-13-17-7-5-9-21(28)20(17)14-32/h4-12,29,33-34H,13-14H2,1-3H3
InChIKeyXFGJSEJFFHXLBO-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.15
Rot. Bonds4

About [2-[[3-(2,3-dimethylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone

[2-[[3-(2,3-dimethylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone (PubChem CID 164613206) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is [2-[[3-(2,3-dimethylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[2-[[3-(2,3-dimethylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone
PubChem CID164613206
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC Name[2-[[3-(2,3-dimethylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone
SMILESCc1cccc(-c2cc(Nc3cc(O)cc(O)c3C(=O)N3Cc4cccc(F)c4C3)n(C)n2)c1C
InChIInChI=1S/C27H25FN4O3/c1-15-6-4-8-19(16(15)2)22-12-25(31(3)30-22)29-23-10-18(33)11-24(34)26(23)27(35)32-13-17-7-5-9-21(28)20(17)14-32/h4-12,29,33-34H,13-14H2,1-3H3
InChIKeyXFGJSEJFFHXLBO-UHFFFAOYSA-N
XLogP5.15
TPSA90.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4-fluoro-1,3-dihydroisoindol-2-yl)-[2-[[3-(2-fluoro-3-methylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone
CID 164620832
[2-[[1-tert-butyl-3-(2,3-difluorophenyl)pyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone
CID 164611260
1,3-dihydroisoindol-2-yl-[2-[[3-(5-fluoro-2-methylphenyl)-1-propan-2-ylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone
CID 164614284
5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-[2,4-dihydroxy-6-[[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]amino]phenyl]methanone
CID 155268949
(3-chloro-4,6-dihydroxy-2-methylphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 172613755
ethene;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 143812546
(4-bromo-1,3-dihydroisoindol-2-yl)-(2-fluorophenyl)methanone
CID 172876011
3-amino-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]propanamide
CID 119340679
(E)-4-(dimethylamino)-N-[2-(2-ethoxy-4,6-dihydroxy-3-methylbenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide
CID 168899341
4-fluoro-2-prop-1-en-2-yl-1,3-dihydroisoindole
CID 143037629
N-(2-aminophenyl)-4-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 89157968
2-bromo-N-(2,5-dimethylpyrazol-3-yl)-6-fluorobenzamide
CID 115678351

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(2,3-dimethylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [2-[[3-(2,3-dimethylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone (CID 164613206) is [2-[[3-(2,3-dimethylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [2-[[3-(2,3-dimethylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [2-[[3-(2,3-dimethylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone is Cc1cccc(-c2cc(Nc3cc(O)cc(O)c3C(=O)N3Cc4cccc(F)c4C3)n(C)n2)c1C.
What is the InChIKey of [2-[[3-(2,3-dimethylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is XFGJSEJFFHXLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-15-6-4-8-19(16(15)2)22-12-25(31(3)30-22)29-23-10-18(33)11-24(34)26(23)27(35)32-13-17-7-5-9-21(28)20(17)14-32/h4-12,29,33-34H,13-14H2,1-3H3.
What are the key properties of [2-[[3-(2,3-dimethylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone?
[2-[[3-(2,3-dimethylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 472.52 g/mol, XLogP of 5.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(2,3-dimethylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 164613206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).