1-[3-[6-[6-(4-fluorocyclohexa-2,4-dien-1-yl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone

C23H21FN6O2 — CID 71097470

IUPAC1-[3-[6-[6-(4-fluorocyclohexa-2,4-dien-1-yl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nnc3ccc(-c4c(C5C=CC(F)=CC5)nc5occn45)cn23)C1
InChIInChI=1S/C23H21FN6O2/c1-14(31)28-9-8-17(12-28)22-27-26-19-7-4-16(13-30(19)22)21-20(15-2-5-18(24)6-3-15)25-23-29(21)10-11-32-23/h2,4-7,10-11,13,15,17H,3,8-9,12H2,1H3
InChIKeyBWOOEVRJAYHLLA-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.87
Rot. Bonds3

About 1-[3-[6-[6-(4-fluorocyclohexa-2,4-dien-1-yl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone

1-[3-[6-[6-(4-fluorocyclohexa-2,4-dien-1-yl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone (PubChem CID 71097470) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is 1-[3-[6-[6-(4-fluorocyclohexa-2,4-dien-1-yl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[6-[6-(4-fluorocyclohexa-2,4-dien-1-yl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone
PubChem CID71097470
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name1-[3-[6-[6-(4-fluorocyclohexa-2,4-dien-1-yl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nnc3ccc(-c4c(C5C=CC(F)=CC5)nc5occn45)cn23)C1
InChIInChI=1S/C23H21FN6O2/c1-14(31)28-9-8-17(12-28)22-27-26-19-7-4-16(13-30(19)22)21-20(15-2-5-18(24)6-3-15)25-23-29(21)10-11-32-23/h2,4-7,10-11,13,15,17H,3,8-9,12H2,1H3
InChIKeyBWOOEVRJAYHLLA-UHFFFAOYSA-N
XLogP3.87
TPSA80.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-[6-[6-(4-fluorocyclohexa-2,4-dien-1-yl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[6-(4-fluorocyclohexa-2,4-dien-1-yl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[6-[6-(4-fluorocyclohexa-2,4-dien-1-yl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone (CID 71097470) is 1-[3-[6-[6-(4-fluorocyclohexa-2,4-dien-1-yl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[6-[6-(4-fluorocyclohexa-2,4-dien-1-yl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[6-[6-(4-fluorocyclohexa-2,4-dien-1-yl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(c2nnc3ccc(-c4c(C5C=CC(F)=CC5)nc5occn45)cn23)C1.
What is the InChIKey of 1-[3-[6-[6-(4-fluorocyclohexa-2,4-dien-1-yl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is BWOOEVRJAYHLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2/c1-14(31)28-9-8-17(12-28)22-27-26-19-7-4-16(13-30(19)22)21-20(15-2-5-18(24)6-3-15)25-23-29(21)10-11-32-23/h2,4-7,10-11,13,15,17H,3,8-9,12H2,1H3.
What are the key properties of 1-[3-[6-[6-(4-fluorocyclohexa-2,4-dien-1-yl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone?
1-[3-[6-[6-(4-fluorocyclohexa-2,4-dien-1-yl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 432.46 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-[6-(4-fluorocyclohexa-2,4-dien-1-yl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 71097470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).