2-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-1-[3-methoxy-4-(5-methyl-3-pyridinyl)phenyl]ethanone

C26H23FN4O2 — CID 158769841

IUPAC2-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-1-[3-methoxy-4-(5-methyl-3-pyridinyl)phenyl]ethanone
SMILESCOc1cc(C(=O)Cc2nnn3c2CCC3c2ccc(F)cc2)ccc1-c1cncc(C)c1
InChIInChI=1S/C26H23FN4O2/c1-16-11-19(15-28-14-16)21-8-5-18(12-26(21)33-2)25(32)13-22-24-10-9-23(31(24)30-29-22)17-3-6-20(27)7-4-17/h3-8,11-12,14-15,23H,9-10,13H2,1-2H3
InChIKeyIPSLPXOXBCBXEP-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.76
Rot. Bonds6

About 2-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-1-[3-methoxy-4-(5-methyl-3-pyridinyl)phenyl]ethanone

2-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-1-[3-methoxy-4-(5-methyl-3-pyridinyl)phenyl]ethanone (PubChem CID 158769841) has the molecular formula C26H23FN4O2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-1-[3-methoxy-4-(5-methyl-3-pyridinyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-1-[3-methoxy-4-(5-methyl-3-pyridinyl)phenyl]ethanone
PubChem CID158769841
Molecular FormulaC26H23FN4O2
Molecular Weight442.49 g/mol
Exact Mass442.18
IUPAC Name2-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-1-[3-methoxy-4-(5-methyl-3-pyridinyl)phenyl]ethanone
SMILESCOc1cc(C(=O)Cc2nnn3c2CCC3c2ccc(F)cc2)ccc1-c1cncc(C)c1
InChIInChI=1S/C26H23FN4O2/c1-16-11-19(15-28-14-16)21-8-5-18(12-26(21)33-2)25(32)13-22-24-10-9-23(31(24)30-29-22)17-3-6-20(27)7-4-17/h3-8,11-12,14-15,23H,9-10,13H2,1-2H3
InChIKeyIPSLPXOXBCBXEP-UHFFFAOYSA-N
XLogP4.76
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-1-[3-methoxy-4-(5-methyl-3-pyridinyl)phenyl]ethanone?
The IUPAC name of 2-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-1-[3-methoxy-4-(5-methyl-3-pyridinyl)phenyl]ethanone (CID 158769841) is 2-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-1-[3-methoxy-4-(5-methyl-3-pyridinyl)phenyl]ethanone.
What is the SMILES notation for 2-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-1-[3-methoxy-4-(5-methyl-3-pyridinyl)phenyl]ethanone?
The canonical SMILES for 2-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-1-[3-methoxy-4-(5-methyl-3-pyridinyl)phenyl]ethanone is COc1cc(C(=O)Cc2nnn3c2CCC3c2ccc(F)cc2)ccc1-c1cncc(C)c1.
What is the InChIKey of 2-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-1-[3-methoxy-4-(5-methyl-3-pyridinyl)phenyl]ethanone?
The InChIKey is IPSLPXOXBCBXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O2/c1-16-11-19(15-28-14-16)21-8-5-18(12-26(21)33-2)25(32)13-22-24-10-9-23(31(24)30-29-22)17-3-6-20(27)7-4-17/h3-8,11-12,14-15,23H,9-10,13H2,1-2H3.
What are the key properties of 2-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-1-[3-methoxy-4-(5-methyl-3-pyridinyl)phenyl]ethanone?
2-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-1-[3-methoxy-4-(5-methyl-3-pyridinyl)phenyl]ethanone has a molecular weight of 442.49 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-1-[3-methoxy-4-(5-methyl-3-pyridinyl)phenyl]ethanone is sourced from PubChem (CID 158769841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).