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

C17H21FN4O — CID 134789749

IUPAC3-tert-butyl-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCC(C)(C)c1nnc2n1C(C(=O)NCc1ccc(F)cc1)CC2
InChIInChI=1S/C17H21FN4O/c1-17(2,3)16-21-20-14-9-8-13(22(14)16)15(23)19-10-11-4-6-12(18)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,19,23)
InChIKeyLDESEUVSGRVECB-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.52
Rot. Bonds3

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

3-tert-butyl-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 134789749) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-tert-butyl-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID134789749
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name3-tert-butyl-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCC(C)(C)c1nnc2n1C(C(=O)NCc1ccc(F)cc1)CC2
InChIInChI=1S/C17H21FN4O/c1-17(2,3)16-21-20-14-9-8-13(22(14)16)15(23)19-10-11-4-6-12(18)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,19,23)
InChIKeyLDESEUVSGRVECB-UHFFFAOYSA-N
XLogP2.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclopentanecarboxamide
CID 11988311
N-[(1S)-3-[3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclobutanecarboxamide
CID 473665
Butanamide, 4,4,4-trifluoro-N-[(1S)-3-[3-[3-methyl-5-isopropyl-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]-
CID 473702
N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide
CID 46866599
N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3,3-difluorocyclobutane-1-carboxamide
CID 46880774
N-((S)-3-((1R,3S,5S)-3-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl)-1-(3-fluorophenyl)propyl)-3,3-difluorocyclobutanecarboxamide
CID 46880849
US11071721, Example 54
CID 134563827
US11071721, Example 79
CID 134563834
US11607396, Example 86
CID 134563842
US11071721, Example 24
CID 134563843
US11071721, Example 84
CID 134563858
US11071721, Example 104
CID 134563866

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 134789749) is 3-tert-butyl-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-tert-butyl-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is CC(C)(C)c1nnc2n1C(C(=O)NCc1ccc(F)cc1)CC2.
What is the InChIKey of 3-tert-butyl-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is LDESEUVSGRVECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-17(2,3)16-21-20-14-9-8-13(22(14)16)15(23)19-10-11-4-6-12(18)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,19,23).
What are the key properties of 3-tert-butyl-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
3-tert-butyl-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 316.38 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 134789749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).