3-(1,3-benzodioxol-5-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-imidazo[1,2-a]pyridin-3-ylpropan-1-one

C27H25FN4O3 — CID 5206298

IUPAC3-(1,3-benzodioxol-5-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-imidazo[1,2-a]pyridin-3-ylpropan-1-one
SMILESO=C(CC(c1ccc2c(c1)OCO2)c1cnc2ccccn12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C27H25FN4O3/c28-21-5-1-2-6-22(21)30-11-13-31(14-12-30)27(33)16-20(19-8-9-24-25(15-19)35-18-34-24)23-17-29-26-7-3-4-10-32(23)26/h1-10,15,17,20H,11-14,16,18H2
InChIKeyKWBYJQAHZMGAHN-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.07
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-imidazo[1,2-a]pyridin-3-ylpropan-1-one

3-(1,3-benzodioxol-5-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-imidazo[1,2-a]pyridin-3-ylpropan-1-one (PubChem CID 5206298) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-imidazo[1,2-a]pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-imidazo[1,2-a]pyridin-3-ylpropan-1-one
PubChem CID5206298
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-imidazo[1,2-a]pyridin-3-ylpropan-1-one
SMILESO=C(CC(c1ccc2c(c1)OCO2)c1cnc2ccccn12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C27H25FN4O3/c28-21-5-1-2-6-22(21)30-11-13-31(14-12-30)27(33)16-20(19-8-9-24-25(15-19)35-18-34-24)23-17-29-26-7-3-4-10-32(23)26/h1-10,15,17,20H,11-14,16,18H2
InChIKeyKWBYJQAHZMGAHN-UHFFFAOYSA-N
XLogP4.07
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-(1,3-Benzodioxol-5-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl)benzamide
CID 4521392
7-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 10548259
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(6-fluoropyridin-2-yl)-2-piperazineacetamide
CID 16115113
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 56955086
Benzo[1,3]dioxol-5-ylmethyl-(2-phenyl-imidazo[1,2-a]pyridin-3-yl)-amine
CID 857997
Benzo[1,3]dioxol-5-ylmethyl-[2-(4-methoxy-phenyl)-imidazo[1,2-a]pyridin-3-yl]-amine
CID 3205757
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(phenylmethyl)-2-piperazineacetamide
CID 16114867
2-((R)-4-(2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl)-1-isobutyrylpiperazin-2-yl)-N-(benzo[d][1,3]dioxol-5-ylmethyl)acetamide
CID 16115744
3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide
CID 16116043
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44280723
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-imidazol-1-yl)-6-methyl-4-pyrimidinyl]-2-piperidineacetamide
CID 16115606
N-[(1,3-benzodioxol-5-yl)methyl]-4-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-1-(methylcarbonyl)-2-piperazineacetamide
CID 16115610

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-imidazo[1,2-a]pyridin-3-ylpropan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-imidazo[1,2-a]pyridin-3-ylpropan-1-one (CID 5206298) is 3-(1,3-benzodioxol-5-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-imidazo[1,2-a]pyridin-3-ylpropan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-imidazo[1,2-a]pyridin-3-ylpropan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-imidazo[1,2-a]pyridin-3-ylpropan-1-one is O=C(CC(c1ccc2c(c1)OCO2)c1cnc2ccccn12)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-imidazo[1,2-a]pyridin-3-ylpropan-1-one?
The InChIKey is KWBYJQAHZMGAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c28-21-5-1-2-6-22(21)30-11-13-31(14-12-30)27(33)16-20(19-8-9-24-25(15-19)35-18-34-24)23-17-29-26-7-3-4-10-32(23)26/h1-10,15,17,20H,11-14,16,18H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-imidazo[1,2-a]pyridin-3-ylpropan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-imidazo[1,2-a]pyridin-3-ylpropan-1-one has a molecular weight of 472.52 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-imidazo[1,2-a]pyridin-3-ylpropan-1-one is sourced from PubChem (CID 5206298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).