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

C18H20FN5O2 — CID 134789904

IUPAC3-[(cyclopropanecarbonylamino)methyl]-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)C1CC1
InChIInChI=1S/C18H20FN5O2/c19-13-5-1-11(2-6-13)9-20-18(26)14-7-8-15-22-23-16(24(14)15)10-21-17(25)12-3-4-12/h1-2,5-6,12,14H,3-4,7-10H2,(H,20,26)(H,21,25)
InChIKeyDIROSASXCJLNEQ-UHFFFAOYSA-N
MW357.39 g/mol
LogP1.25
Rot. Bonds6

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

3-[(cyclopropanecarbonylamino)methyl]-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 134789904) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is 3-[(cyclopropanecarbonylamino)methyl]-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound Name3-[(cyclopropanecarbonylamino)methyl]-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID134789904
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name3-[(cyclopropanecarbonylamino)methyl]-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)C1CC1
InChIInChI=1S/C18H20FN5O2/c19-13-5-1-11(2-6-13)9-20-18(26)14-7-8-15-22-23-16(24(14)15)10-21-17(25)12-3-4-12/h1-2,5-6,12,14H,3-4,7-10H2,(H,20,26)(H,21,25)
InChIKeyDIROSASXCJLNEQ-UHFFFAOYSA-N
XLogP1.25
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-cyclopropyl-N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]acetamide
CID 44564886
N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclopropanecarboxamide
CID 44564929
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
US11071721, Example 22
CID 134563871
US11071721, Example 20
CID 134563872
US11071721, Example 12
CID 134563906
US11071721, Example 58
CID 134563913
US11071721, Example 101
CID 134564015
US11098058, Example 128
CID 137412588
US10947226, Example 14
CID 139368132
US10947226, Example 18
CID 139368197

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclopropanecarbonylamino)methyl]-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of 3-[(cyclopropanecarbonylamino)methyl]-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 134789904) is 3-[(cyclopropanecarbonylamino)methyl]-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-[(cyclopropanecarbonylamino)methyl]-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for 3-[(cyclopropanecarbonylamino)methyl]-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)C1CC1.
What is the InChIKey of 3-[(cyclopropanecarbonylamino)methyl]-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is DIROSASXCJLNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2/c19-13-5-1-11(2-6-13)9-20-18(26)14-7-8-15-22-23-16(24(14)15)10-21-17(25)12-3-4-12/h1-2,5-6,12,14H,3-4,7-10H2,(H,20,26)(H,21,25).
What are the key properties of 3-[(cyclopropanecarbonylamino)methyl]-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
3-[(cyclopropanecarbonylamino)methyl]-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 357.39 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclopropanecarbonylamino)methyl]-N-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 134789904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).