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

C28H27FN4O3 — CID 164614284

IUPAC1,3-dihydroisoindol-2-yl-[2-[[3-(5-fluoro-2-methylphenyl)-1-propan-2-ylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone
SMILESCc1ccc(F)cc1-c1cc(Nc2cc(O)cc(O)c2C(=O)N2Cc3ccccc3C2)n(C(C)C)n1
InChIInChI=1S/C28H27FN4O3/c1-16(2)33-26(13-23(31-33)22-10-20(29)9-8-17(22)3)30-24-11-21(34)12-25(35)27(24)28(36)32-14-18-6-4-5-7-19(18)15-32/h4-13,16,30,34-35H,14-15H2,1-3H3
InChIKeyKMSUCJCUXZEOJA-UHFFFAOYSA-N
MW486.55 g/mol
LogP5.89
Rot. Bonds5

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

1,3-dihydroisoindol-2-yl-[2-[[3-(5-fluoro-2-methylphenyl)-1-propan-2-ylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone (PubChem CID 164614284) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 1,3-dihydroisoindol-2-yl-[2-[[3-(5-fluoro-2-methylphenyl)-1-propan-2-ylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone.

Molecular Properties

Compound Name1,3-dihydroisoindol-2-yl-[2-[[3-(5-fluoro-2-methylphenyl)-1-propan-2-ylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone
PubChem CID164614284
Molecular FormulaC28H27FN4O3
Molecular Weight486.55 g/mol
Exact Mass486.21
IUPAC Name1,3-dihydroisoindol-2-yl-[2-[[3-(5-fluoro-2-methylphenyl)-1-propan-2-ylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone
SMILESCc1ccc(F)cc1-c1cc(Nc2cc(O)cc(O)c2C(=O)N2Cc3ccccc3C2)n(C(C)C)n1
InChIInChI=1S/C28H27FN4O3/c1-16(2)33-26(13-23(31-33)22-10-20(29)9-8-17(22)3)30-24-11-21(34)12-25(35)27(24)28(36)32-14-18-6-4-5-7-19(18)15-32/h4-13,16,30,34-35H,14-15H2,1-3H3
InChIKeyKMSUCJCUXZEOJA-UHFFFAOYSA-N
XLogP5.89
TPSA90.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroisoindol-2-yl-[2-[[3-(5-fluoro-2-methylphenyl)-1-propan-2-ylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone?
The IUPAC name of 1,3-dihydroisoindol-2-yl-[2-[[3-(5-fluoro-2-methylphenyl)-1-propan-2-ylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone (CID 164614284) is 1,3-dihydroisoindol-2-yl-[2-[[3-(5-fluoro-2-methylphenyl)-1-propan-2-ylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone.
What is the SMILES notation for 1,3-dihydroisoindol-2-yl-[2-[[3-(5-fluoro-2-methylphenyl)-1-propan-2-ylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone?
The canonical SMILES for 1,3-dihydroisoindol-2-yl-[2-[[3-(5-fluoro-2-methylphenyl)-1-propan-2-ylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone is Cc1ccc(F)cc1-c1cc(Nc2cc(O)cc(O)c2C(=O)N2Cc3ccccc3C2)n(C(C)C)n1.
What is the InChIKey of 1,3-dihydroisoindol-2-yl-[2-[[3-(5-fluoro-2-methylphenyl)-1-propan-2-ylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone?
The InChIKey is KMSUCJCUXZEOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-16(2)33-26(13-23(31-33)22-10-20(29)9-8-17(22)3)30-24-11-21(34)12-25(35)27(24)28(36)32-14-18-6-4-5-7-19(18)15-32/h4-13,16,30,34-35H,14-15H2,1-3H3.
What are the key properties of 1,3-dihydroisoindol-2-yl-[2-[[3-(5-fluoro-2-methylphenyl)-1-propan-2-ylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone?
1,3-dihydroisoindol-2-yl-[2-[[3-(5-fluoro-2-methylphenyl)-1-propan-2-ylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone has a molecular weight of 486.55 g/mol, XLogP of 5.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindol-2-yl-[2-[[3-(5-fluoro-2-methylphenyl)-1-propan-2-ylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone is sourced from PubChem (CID 164614284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).