methyl (2S)-2-(2-fluorophenyl)-2-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]acetate

C17H21FN4O2 — CID 124607654

IUPACmethyl (2S)-2-(2-fluorophenyl)-2-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]acetate
SMILESCOC(=O)[C@@H](N[C@@H](C)c1nnc2n1CCCC2)c1ccccc1F
InChIInChI=1S/C17H21FN4O2/c1-11(16-21-20-14-9-5-6-10-22(14)16)19-15(17(23)24-2)12-7-3-4-8-13(12)18/h3-4,7-8,11,15,19H,5-6,9-10H2,1-2H3/t11-,15-/m0/s1
InChIKeyBQLFXRZRVVXHNA-NHYWBVRUSA-N
MW332.38 g/mol
LogP2.32
Rot. Bonds5

About methyl (2S)-2-(2-fluorophenyl)-2-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]acetate

methyl (2S)-2-(2-fluorophenyl)-2-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]acetate (PubChem CID 124607654) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is methyl (2S)-2-(2-fluorophenyl)-2-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-fluorophenyl)-2-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]acetate
PubChem CID124607654
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Namemethyl (2S)-2-(2-fluorophenyl)-2-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]acetate
SMILESCOC(=O)[C@@H](N[C@@H](C)c1nnc2n1CCCC2)c1ccccc1F
InChIInChI=1S/C17H21FN4O2/c1-11(16-21-20-14-9-5-6-10-22(14)16)19-15(17(23)24-2)12-7-3-4-8-13(12)18/h3-4,7-8,11,15,19H,5-6,9-10H2,1-2H3/t11-,15-/m0/s1
InChIKeyBQLFXRZRVVXHNA-NHYWBVRUSA-N
XLogP2.32
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-(2-fluorophenyl)-2-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]acetate with MolForge

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Related Compounds

(2S)-N-cyclopropyl-2-phenyl-2-[[(1R)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]acetamide
CID 97021677
methyl (2R)-2-(2-fluorophenyl)-2-[[(1S)-1-pyridin-4-ylethyl]amino]acetate
CID 99820464
(3R)-1-(2-fluorophenyl)-3-[[(1R)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]pyrrolidin-2-one
CID 97021683
tert-butyl (2R)-2-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]propanoate
CID 124737239
3-fluoro-4-methyl-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 37168940
(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]propanamide
CID 97089766
3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 43711703
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-phenylethanamine
CID 43748158
methyl 2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]propanoate
CID 81380721
methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]propanoate
CID 43225088
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 60715577
N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-2-carboxamide
CID 95130586

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-fluorophenyl)-2-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]acetate?
The IUPAC name of methyl (2S)-2-(2-fluorophenyl)-2-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]acetate (CID 124607654) is methyl (2S)-2-(2-fluorophenyl)-2-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-(2-fluorophenyl)-2-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-(2-fluorophenyl)-2-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]acetate is COC(=O)[C@@H](N[C@@H](C)c1nnc2n1CCCC2)c1ccccc1F.
What is the InChIKey of methyl (2S)-2-(2-fluorophenyl)-2-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]acetate?
The InChIKey is BQLFXRZRVVXHNA-NHYWBVRUSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-11(16-21-20-14-9-5-6-10-22(14)16)19-15(17(23)24-2)12-7-3-4-8-13(12)18/h3-4,7-8,11,15,19H,5-6,9-10H2,1-2H3/t11-,15-/m0/s1.
What are the key properties of methyl (2S)-2-(2-fluorophenyl)-2-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]acetate?
methyl (2S)-2-(2-fluorophenyl)-2-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]acetate has a molecular weight of 332.38 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-fluorophenyl)-2-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]acetate is sourced from PubChem (CID 124607654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).