1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(6-methoxy-2-pyridinyl)urea

C25H21FN6O3 — CID 66981528

IUPAC1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(6-methoxy-2-pyridinyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc(-c3ccc(-c4ncc(C)[nH]4)c4c3CNC4=O)c(F)c2)n1
InChIInChI=1S/C25H21FN6O3/c1-13-11-27-23(29-13)17-9-8-15(18-12-28-24(33)22(17)18)16-7-6-14(10-19(16)26)30-25(34)32-20-4-3-5-21(31-20)35-2/h3-11H,12H2,1-2H3,(H,27,29)(H,28,33)(H2,30,31,32,34)
InChIKeyDFHNFTNFEYNVFN-UHFFFAOYSA-N
MW472.48 g/mol
LogP4.48
Rot. Bonds5

About 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(6-methoxy-2-pyridinyl)urea

1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(6-methoxy-2-pyridinyl)urea (PubChem CID 66981528) has the molecular formula C25H21FN6O3 and a molecular weight of 472.48 g/mol. Its IUPAC name is 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(6-methoxy-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(6-methoxy-2-pyridinyl)urea
PubChem CID66981528
Molecular FormulaC25H21FN6O3
Molecular Weight472.48 g/mol
Exact Mass472.17
IUPAC Name1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(6-methoxy-2-pyridinyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc(-c3ccc(-c4ncc(C)[nH]4)c4c3CNC4=O)c(F)c2)n1
InChIInChI=1S/C25H21FN6O3/c1-13-11-27-23(29-13)17-9-8-15(18-12-28-24(33)22(17)18)16-7-6-14(10-19(16)26)30-25(34)32-20-4-3-5-21(31-20)35-2/h3-11H,12H2,1-2H3,(H,27,29)(H,28,33)(H2,30,31,32,34)
InChIKeyDFHNFTNFEYNVFN-UHFFFAOYSA-N
XLogP4.48
TPSA121.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(6-methoxy-2-pyridinyl)urea?
The IUPAC name of 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(6-methoxy-2-pyridinyl)urea (CID 66981528) is 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(6-methoxy-2-pyridinyl)urea.
What is the SMILES notation for 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(6-methoxy-2-pyridinyl)urea?
The canonical SMILES for 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(6-methoxy-2-pyridinyl)urea is COc1cccc(NC(=O)Nc2ccc(-c3ccc(-c4ncc(C)[nH]4)c4c3CNC4=O)c(F)c2)n1.
What is the InChIKey of 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(6-methoxy-2-pyridinyl)urea?
The InChIKey is DFHNFTNFEYNVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O3/c1-13-11-27-23(29-13)17-9-8-15(18-12-28-24(33)22(17)18)16-7-6-14(10-19(16)26)30-25(34)32-20-4-3-5-21(31-20)35-2/h3-11H,12H2,1-2H3,(H,27,29)(H,28,33)(H2,30,31,32,34).
What are the key properties of 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(6-methoxy-2-pyridinyl)urea?
1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(6-methoxy-2-pyridinyl)urea has a molecular weight of 472.48 g/mol, XLogP of 4.48, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(6-methoxy-2-pyridinyl)urea is sourced from PubChem (CID 66981528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).