5-[8-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one

C28H27FN6O2 — CID 24990750

IUPAC5-[8-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one
SMILESCN(C)C1CCN(C(=O)c2ccc(Nc3ccc(-c4ccc5c(c4)CNC5=O)n4ccnc34)cc2F)C1
InChIInChI=1S/C28H27FN6O2/c1-33(2)20-9-11-34(16-20)28(37)22-6-4-19(14-23(22)29)32-24-7-8-25(35-12-10-30-26(24)35)17-3-5-21-18(13-17)15-31-27(21)36/h3-8,10,12-14,20,32H,9,11,15-16H2,1-2H3,(H,31,36)
InChIKeyDKJGFXRFYMBBLZ-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.90
Rot. Bonds5

About 5-[8-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one

5-[8-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one (PubChem CID 24990750) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 5-[8-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[8-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one
PubChem CID24990750
Molecular FormulaC28H27FN6O2
Molecular Weight498.56 g/mol
Exact Mass498.22
IUPAC Name5-[8-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one
SMILESCN(C)C1CCN(C(=O)c2ccc(Nc3ccc(-c4ccc5c(c4)CNC5=O)n4ccnc34)cc2F)C1
InChIInChI=1S/C28H27FN6O2/c1-33(2)20-9-11-34(16-20)28(37)22-6-4-19(14-23(22)29)32-24-7-8-25(35-12-10-30-26(24)35)17-3-5-21-18(13-17)15-31-27(21)36/h3-8,10,12-14,20,32H,9,11,15-16H2,1-2H3,(H,31,36)
InChIKeyDKJGFXRFYMBBLZ-UHFFFAOYSA-N
XLogP3.90
TPSA81.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[8-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one (CID 24990750) is 5-[8-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[8-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[8-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one is CN(C)C1CCN(C(=O)c2ccc(Nc3ccc(-c4ccc5c(c4)CNC5=O)n4ccnc34)cc2F)C1.
What is the InChIKey of 5-[8-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is DKJGFXRFYMBBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O2/c1-33(2)20-9-11-34(16-20)28(37)22-6-4-19(14-23(22)29)32-24-7-8-25(35-12-10-30-26(24)35)17-3-5-21-18(13-17)15-31-27(21)36/h3-8,10,12-14,20,32H,9,11,15-16H2,1-2H3,(H,31,36).
What are the key properties of 5-[8-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one?
5-[8-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 498.56 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 24990750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).