1-(2-aminoethyl)-N-[[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carboxamide

C18H25FN6O2 — CID 70730824

IUPAC1-(2-aminoethyl)-N-[[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carboxamide
SMILESCN1[C@H](CO)C[C@H](CNC(=O)c2cn(CCN)nn2)[C@@H]1c1ccccc1F
InChIInChI=1S/C18H25FN6O2/c1-24-13(11-26)8-12(17(24)14-4-2-3-5-15(14)19)9-21-18(27)16-10-25(7-6-20)23-22-16/h2-5,10,12-13,17,26H,6-9,11,20H2,1H3,(H,21,27)/t12-,13+,17-/m1/s1
InChIKeyPWMPCZQOFJQYLX-IIYDPXPESA-N
MW376.44 g/mol
LogP0.16
Rot. Bonds7

About 1-(2-aminoethyl)-N-[[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carboxamide

1-(2-aminoethyl)-N-[[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carboxamide (PubChem CID 70730824) has the molecular formula C18H25FN6O2 and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-[[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-[[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carboxamide
PubChem CID70730824
Molecular FormulaC18H25FN6O2
Molecular Weight376.44 g/mol
Exact Mass376.20
IUPAC Name1-(2-aminoethyl)-N-[[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carboxamide
SMILESCN1[C@H](CO)C[C@H](CNC(=O)c2cn(CCN)nn2)[C@@H]1c1ccccc1F
InChIInChI=1S/C18H25FN6O2/c1-24-13(11-26)8-12(17(24)14-4-2-3-5-15(14)19)9-21-18(27)16-10-25(7-6-20)23-22-16/h2-5,10,12-13,17,26H,6-9,11,20H2,1H3,(H,21,27)/t12-,13+,17-/m1/s1
InChIKeyPWMPCZQOFJQYLX-IIYDPXPESA-N
XLogP0.16
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1-Phenyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 648177
N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 6483908
Ethyl 5-phenyl-1-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate
CID 164614683
US10344025, Example 119
CID 118640553
US10344025, Example 165
CID 118640565
US10344025, Example 467
CID 131996827
1-[1-(2-Fluoro-phenyl)-ethyl]-1H-[1,2,3]triazole-4-carboxylic acid (2-methoxy-ethyl)-amide
CID 3230990
1-[1-(4-fluorophenyl)propyl]-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-carboxamide
CID 45489166
1-[1-(2-Fluoro-phenyl)-ethyl]-1H-[1,2,3]triazole-4-carboxylic acid [2-(4-ethyl-piperazin-1-yl)-ethyl]-amide
CID 651445
1-(1-Phenyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
CID 654312
1-cyclopropyl-N-{1-[1-(4-fluorophenyl)-2-methylpropyl]azetidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
CID 132220015
N-cyclopentyl-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide
CID 3230997

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-[[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-[[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carboxamide (CID 70730824) is 1-(2-aminoethyl)-N-[[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-[[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-[[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carboxamide is CN1[C@H](CO)C[C@H](CNC(=O)c2cn(CCN)nn2)[C@@H]1c1ccccc1F.
What is the InChIKey of 1-(2-aminoethyl)-N-[[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carboxamide?
The InChIKey is PWMPCZQOFJQYLX-IIYDPXPESA-N. The full InChI is InChI=1S/C18H25FN6O2/c1-24-13(11-26)8-12(17(24)14-4-2-3-5-15(14)19)9-21-18(27)16-10-25(7-6-20)23-22-16/h2-5,10,12-13,17,26H,6-9,11,20H2,1H3,(H,21,27)/t12-,13+,17-/m1/s1.
What are the key properties of 1-(2-aminoethyl)-N-[[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carboxamide?
1-(2-aminoethyl)-N-[[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carboxamide has a molecular weight of 376.44 g/mol, XLogP of 0.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-[[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 70730824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).