3-[(3aS,4S,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine

C14H12F3N3O2 — CID 58329305

IUPAC3-[(3aS,4S,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine
SMILESCC1(C)O[C@H]2[C@H](n3cnc4c(F)cnc(F)c43)C(F)=C[C@H]2O1
InChIInChI=1S/C14H12F3N3O2/c1-14(2)21-8-3-6(15)10(12(8)22-14)20-5-19-9-7(16)4-18-13(17)11(9)20/h3-5,8,10,12H,1-2H3/t8-,10-,12-/m1/s1
InChIKeyGLRQDXGOCQXESK-HLUHBDAQSA-N
MW311.26 g/mol
LogP2.64
Rot. Bonds1

About 3-[(3aS,4S,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine

3-[(3aS,4S,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine (PubChem CID 58329305) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 3-[(3aS,4S,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine.

Molecular Properties

Compound Name3-[(3aS,4S,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine
PubChem CID58329305
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Name3-[(3aS,4S,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine
SMILESCC1(C)O[C@H]2[C@H](n3cnc4c(F)cnc(F)c43)C(F)=C[C@H]2O1
InChIInChI=1S/C14H12F3N3O2/c1-14(2)21-8-3-6(15)10(12(8)22-14)20-5-19-9-7(16)4-18-13(17)11(9)20/h3-5,8,10,12H,1-2H3/t8-,10-,12-/m1/s1
InChIKeyGLRQDXGOCQXESK-HLUHBDAQSA-N
XLogP2.64
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,4S,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine?
The IUPAC name of 3-[(3aS,4S,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine (CID 58329305) is 3-[(3aS,4S,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine.
What is the SMILES notation for 3-[(3aS,4S,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine?
The canonical SMILES for 3-[(3aS,4S,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine is CC1(C)O[C@H]2[C@H](n3cnc4c(F)cnc(F)c43)C(F)=C[C@H]2O1.
What is the InChIKey of 3-[(3aS,4S,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine?
The InChIKey is GLRQDXGOCQXESK-HLUHBDAQSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c1-14(2)21-8-3-6(15)10(12(8)22-14)20-5-19-9-7(16)4-18-13(17)11(9)20/h3-5,8,10,12H,1-2H3/t8-,10-,12-/m1/s1.
What are the key properties of 3-[(3aS,4S,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine?
3-[(3aS,4S,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine has a molecular weight of 311.26 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,4S,6aR)-5-fluoro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,7-difluoroimidazo[4,5-c]pyridine is sourced from PubChem (CID 58329305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).