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

C21H20FN5O2 — CID 134788087

IUPAC3-(benzamidomethyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESO=C(NCc1nnc2n1C(C(=O)NCc1ccc(F)cc1)CC2)c1ccccc1
InChIInChI=1S/C21H20FN5O2/c22-16-8-6-14(7-9-16)12-23-21(29)17-10-11-18-25-26-19(27(17)18)13-24-20(28)15-4-2-1-3-5-15/h1-9,17H,10-13H2,(H,23,29)(H,24,28)
InChIKeyMQWSFGXRXWEFCE-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.15
Rot. Bonds6

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

3-(benzamidomethyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 134788087) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 3-(benzamidomethyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound Name3-(benzamidomethyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID134788087
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name3-(benzamidomethyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESO=C(NCc1nnc2n1C(C(=O)NCc1ccc(F)cc1)CC2)c1ccccc1
InChIInChI=1S/C21H20FN5O2/c22-16-8-6-14(7-9-16)12-23-21(29)17-10-11-18-25-26-19(27(17)18)13-24-20(28)15-4-2-1-3-5-15/h1-9,17H,10-13H2,(H,23,29)(H,24,28)
InChIKeyMQWSFGXRXWEFCE-UHFFFAOYSA-N
XLogP2.15
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzamidomethyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of 3-(benzamidomethyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 134788087) is 3-(benzamidomethyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.
What is the SMILES notation for 3-(benzamidomethyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for 3-(benzamidomethyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is O=C(NCc1nnc2n1C(C(=O)NCc1ccc(F)cc1)CC2)c1ccccc1.
What is the InChIKey of 3-(benzamidomethyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is MQWSFGXRXWEFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c22-16-8-6-14(7-9-16)12-23-21(29)17-10-11-18-25-26-19(27(17)18)13-24-20(28)15-4-2-1-3-5-15/h1-9,17H,10-13H2,(H,23,29)(H,24,28).
What are the key properties of 3-(benzamidomethyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
3-(benzamidomethyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzamidomethyl)-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 134788087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).