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

C26H22F2N4O3 — CID 164620832

IUPAC(4-fluoro-1,3-dihydroisoindol-2-yl)-[2-[[3-(2-fluoro-3-methylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone
SMILESCc1cccc(-c2cc(Nc3cc(O)cc(O)c3C(=O)N3Cc4cccc(F)c4C3)n(C)n2)c1F
InChIInChI=1S/C26H22F2N4O3/c1-14-5-3-7-17(25(14)28)20-11-23(31(2)30-20)29-21-9-16(33)10-22(34)24(21)26(35)32-12-15-6-4-8-19(27)18(15)13-32/h3-11,29,33-34H,12-13H2,1-2H3
InChIKeyINIZYOMSJQONRA-UHFFFAOYSA-N
MW476.48 g/mol
LogP4.98
Rot. Bonds4

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

(4-fluoro-1,3-dihydroisoindol-2-yl)-[2-[[3-(2-fluoro-3-methylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone (PubChem CID 164620832) has the molecular formula C26H22F2N4O3 and a molecular weight of 476.48 g/mol. Its IUPAC name is (4-fluoro-1,3-dihydroisoindol-2-yl)-[2-[[3-(2-fluoro-3-methylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone.

Molecular Properties

Compound Name(4-fluoro-1,3-dihydroisoindol-2-yl)-[2-[[3-(2-fluoro-3-methylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone
PubChem CID164620832
Molecular FormulaC26H22F2N4O3
Molecular Weight476.48 g/mol
Exact Mass476.17
IUPAC Name(4-fluoro-1,3-dihydroisoindol-2-yl)-[2-[[3-(2-fluoro-3-methylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone
SMILESCc1cccc(-c2cc(Nc3cc(O)cc(O)c3C(=O)N3Cc4cccc(F)c4C3)n(C)n2)c1F
InChIInChI=1S/C26H22F2N4O3/c1-14-5-3-7-17(25(14)28)20-11-23(31(2)30-20)29-21-9-16(33)10-22(34)24(21)26(35)32-12-15-6-4-8-19(27)18(15)13-32/h3-11,29,33-34H,12-13H2,1-2H3
InChIKeyINIZYOMSJQONRA-UHFFFAOYSA-N
XLogP4.98
TPSA90.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[3-(2,3-dimethylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone
CID 164613206
[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
ethene;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 143812546
(3-chloro-4,6-dihydroxy-2-methylphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 172613755
[3-(2-fluoro-3-prop-1-en-2-ylphenyl)-1-methylpyrazol-5-yl]carbamic acid
CID 150535182
(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
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 (4-fluoro-1,3-dihydroisoindol-2-yl)-[2-[[3-(2-fluoro-3-methylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone?
The IUPAC name of (4-fluoro-1,3-dihydroisoindol-2-yl)-[2-[[3-(2-fluoro-3-methylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone (CID 164620832) is (4-fluoro-1,3-dihydroisoindol-2-yl)-[2-[[3-(2-fluoro-3-methylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone.
What is the SMILES notation for (4-fluoro-1,3-dihydroisoindol-2-yl)-[2-[[3-(2-fluoro-3-methylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone?
The canonical SMILES for (4-fluoro-1,3-dihydroisoindol-2-yl)-[2-[[3-(2-fluoro-3-methylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone is Cc1cccc(-c2cc(Nc3cc(O)cc(O)c3C(=O)N3Cc4cccc(F)c4C3)n(C)n2)c1F.
What is the InChIKey of (4-fluoro-1,3-dihydroisoindol-2-yl)-[2-[[3-(2-fluoro-3-methylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone?
The InChIKey is INIZYOMSJQONRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O3/c1-14-5-3-7-17(25(14)28)20-11-23(31(2)30-20)29-21-9-16(33)10-22(34)24(21)26(35)32-12-15-6-4-8-19(27)18(15)13-32/h3-11,29,33-34H,12-13H2,1-2H3.
What are the key properties of (4-fluoro-1,3-dihydroisoindol-2-yl)-[2-[[3-(2-fluoro-3-methylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone?
(4-fluoro-1,3-dihydroisoindol-2-yl)-[2-[[3-(2-fluoro-3-methylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone has a molecular weight of 476.48 g/mol, XLogP of 4.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-1,3-dihydroisoindol-2-yl)-[2-[[3-(2-fluoro-3-methylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone is sourced from PubChem (CID 164620832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).