1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone

C19H23FN4O2 — CID 51123681

IUPAC1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC(c3nnc4n3CCC4)CC2)cc1F
InChIInChI=1S/C19H23FN4O2/c1-26-16-5-4-13(11-15(16)20)12-18(25)23-9-6-14(7-10-23)19-22-21-17-3-2-8-24(17)19/h4-5,11,14H,2-3,6-10,12H2,1H3
InChIKeyCRXYEHHMLRHBMA-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.32
Rot. Bonds4

About 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone

1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone (PubChem CID 51123681) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
PubChem CID51123681
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC(c3nnc4n3CCC4)CC2)cc1F
InChIInChI=1S/C19H23FN4O2/c1-26-16-5-4-13(11-15(16)20)12-18(25)23-9-6-14(7-10-23)19-22-21-17-3-2-8-24(17)19/h4-5,11,14H,2-3,6-10,12H2,1H3
InChIKeyCRXYEHHMLRHBMA-UHFFFAOYSA-N
XLogP2.32
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone (CID 51123681) is 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCC(c3nnc4n3CCC4)CC2)cc1F.
What is the InChIKey of 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The InChIKey is CRXYEHHMLRHBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2/c1-26-16-5-4-13(11-15(16)20)12-18(25)23-9-6-14(7-10-23)19-22-21-17-3-2-8-24(17)19/h4-5,11,14H,2-3,6-10,12H2,1H3.
What are the key properties of 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone has a molecular weight of 358.42 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 51123681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).