5-[4-(2-aminoethyl)phenoxy]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-fluorobenzamide

C21H22FN5O2 — CID 171387342

IUPAC5-[4-(2-aminoethyl)phenoxy]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-fluorobenzamide
SMILESNCCc1ccc(Oc2ccc(F)c(C(=O)NCc3nnc4n3CCC4)c2)cc1
InChIInChI=1S/C21H22FN5O2/c22-18-8-7-16(29-15-5-3-14(4-6-15)9-10-23)12-17(18)21(28)24-13-20-26-25-19-2-1-11-27(19)20/h3-8,12H,1-2,9-11,13,23H2,(H,24,28)
InChIKeyWPIUFBATOGDBJD-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.59
Rot. Bonds7

About 5-[4-(2-aminoethyl)phenoxy]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-fluorobenzamide

5-[4-(2-aminoethyl)phenoxy]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-fluorobenzamide (PubChem CID 171387342) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 5-[4-(2-aminoethyl)phenoxy]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-fluorobenzamide.

Molecular Properties

Compound Name5-[4-(2-aminoethyl)phenoxy]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-fluorobenzamide
PubChem CID171387342
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name5-[4-(2-aminoethyl)phenoxy]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-fluorobenzamide
SMILESNCCc1ccc(Oc2ccc(F)c(C(=O)NCc3nnc4n3CCC4)c2)cc1
InChIInChI=1S/C21H22FN5O2/c22-18-8-7-16(29-15-5-3-14(4-6-15)9-10-23)12-17(18)21(28)24-13-20-26-25-19-2-1-11-27(19)20/h3-8,12H,1-2,9-11,13,23H2,(H,24,28)
InChIKeyWPIUFBATOGDBJD-UHFFFAOYSA-N
XLogP2.59
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-acetylpiperidin-4-yl)methyl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide
CID 171389634
N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzamide
CID 175640732
5-[4-(2-aminoethyl)phenoxy]-2-fluoro-N-(piperidin-3-ylmethyl)benzamide
CID 171386117
5-[4-(2-aminoethyl)phenoxy]-N-(4,4-difluorocyclohexyl)-2-fluorobenzamide
CID 172670767
5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylsulfamoyl)-2-fluorobenzoic acid
CID 45336204
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-(2-fluorophenyl)furan-2-carboxamide
CID 47016894
methyl 1-[5-[4-(2-aminoethyl)phenoxy]-2-fluorobenzoyl]piperidine-4-carboxylate;hydrochloride
CID 171991943
N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 119111946
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 171388740
methyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate
CID 17444434
4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 87045977
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(2-fluorophenyl)benzamide
CID 131926590

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoethyl)phenoxy]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-fluorobenzamide?
The IUPAC name of 5-[4-(2-aminoethyl)phenoxy]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-fluorobenzamide (CID 171387342) is 5-[4-(2-aminoethyl)phenoxy]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-fluorobenzamide.
What is the SMILES notation for 5-[4-(2-aminoethyl)phenoxy]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-fluorobenzamide?
The canonical SMILES for 5-[4-(2-aminoethyl)phenoxy]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-fluorobenzamide is NCCc1ccc(Oc2ccc(F)c(C(=O)NCc3nnc4n3CCC4)c2)cc1.
What is the InChIKey of 5-[4-(2-aminoethyl)phenoxy]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-fluorobenzamide?
The InChIKey is WPIUFBATOGDBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c22-18-8-7-16(29-15-5-3-14(4-6-15)9-10-23)12-17(18)21(28)24-13-20-26-25-19-2-1-11-27(19)20/h3-8,12H,1-2,9-11,13,23H2,(H,24,28).
What are the key properties of 5-[4-(2-aminoethyl)phenoxy]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-fluorobenzamide?
5-[4-(2-aminoethyl)phenoxy]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-fluorobenzamide has a molecular weight of 395.44 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminoethyl)phenoxy]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-fluorobenzamide is sourced from PubChem (CID 171387342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).