3-(acetamidomethyl)-N-[2-(2-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

C17H20FN5O2 — CID 134800644

IUPAC3-(acetamidomethyl)-N-[2-(2-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCC(=O)NCc1nnc2n1C(C(=O)NCCc1ccccc1F)CC2
InChIInChI=1S/C17H20FN5O2/c1-11(24)20-10-16-22-21-15-7-6-14(23(15)16)17(25)19-9-8-12-4-2-3-5-13(12)18/h2-5,14H,6-10H2,1H3,(H,19,25)(H,20,24)
InChIKeyNHKKMVHYYRTPHS-UHFFFAOYSA-N
MW345.38 g/mol
LogP0.90
Rot. Bonds6

About 3-(acetamidomethyl)-N-[2-(2-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

3-(acetamidomethyl)-N-[2-(2-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 134800644) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-(acetamidomethyl)-N-[2-(2-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound Name3-(acetamidomethyl)-N-[2-(2-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID134800644
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name3-(acetamidomethyl)-N-[2-(2-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCC(=O)NCc1nnc2n1C(C(=O)NCCc1ccccc1F)CC2
InChIInChI=1S/C17H20FN5O2/c1-11(24)20-10-16-22-21-15-7-6-14(23(15)16)17(25)19-9-8-12-4-2-3-5-13(12)18/h2-5,14H,6-10H2,1H3,(H,19,25)(H,20,24)
InChIKeyNHKKMVHYYRTPHS-UHFFFAOYSA-N
XLogP0.90
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-acetylpiperidin-4-yl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134797629
1-acetyl-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 9268566
N-[2-(2-fluorophenyl)ethyl]cyclohexanecarboxamide
CID 78792132
2-[2-(2-fluorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974497
trans-(1S,3S)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552893
cis-(1S,3R)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552892
2-(2-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 78792118
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111361416
3-amino-N-[2-(2-fluorophenyl)ethyl]cyclopentane-1-carboxamide
CID 66031268
ethyl 4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 39709187
N-[2-[2-(2-fluorophenyl)ethylamino]ethyl]acetamide
CID 103604204
N-[2-(2-fluorophenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 47014220

Frequently Asked Questions

What is the IUPAC name of 3-(acetamidomethyl)-N-[2-(2-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of 3-(acetamidomethyl)-N-[2-(2-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 134800644) is 3-(acetamidomethyl)-N-[2-(2-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.
What is the SMILES notation for 3-(acetamidomethyl)-N-[2-(2-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for 3-(acetamidomethyl)-N-[2-(2-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is CC(=O)NCc1nnc2n1C(C(=O)NCCc1ccccc1F)CC2.
What is the InChIKey of 3-(acetamidomethyl)-N-[2-(2-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is NHKKMVHYYRTPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O2/c1-11(24)20-10-16-22-21-15-7-6-14(23(15)16)17(25)19-9-8-12-4-2-3-5-13(12)18/h2-5,14H,6-10H2,1H3,(H,19,25)(H,20,24).
What are the key properties of 3-(acetamidomethyl)-N-[2-(2-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
3-(acetamidomethyl)-N-[2-(2-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 345.38 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetamidomethyl)-N-[2-(2-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 134800644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).