2-[(6-amino-3-pyridinyl)methyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]propanoic acid

C17H17F4N2O4P — CID 68802191

IUPAC2-[(6-amino-3-pyridinyl)methyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]propanoic acid
SMILESNc1ccc(CC(CP(=O)(O)Cc2cc(F)cc(C(F)(F)F)c2)C(=O)O)cn1
InChIInChI=1S/C17H17F4N2O4P/c18-14-5-11(4-13(6-14)17(19,20)21)8-28(26,27)9-12(16(24)25)3-10-1-2-15(22)23-7-10/h1-2,4-7,12H,3,8-9H2,(H2,22,23)(H,24,25)(H,26,27)
InChIKeyVAYZSNXPOHVKIN-UHFFFAOYSA-N
MW420.30 g/mol
LogP3.54
Rot. Bonds7

About 2-[(6-amino-3-pyridinyl)methyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]propanoic acid

2-[(6-amino-3-pyridinyl)methyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]propanoic acid (PubChem CID 68802191) has the molecular formula C17H17F4N2O4P and a molecular weight of 420.30 g/mol. Its IUPAC name is 2-[(6-amino-3-pyridinyl)methyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]propanoic acid.

Molecular Properties

Compound Name2-[(6-amino-3-pyridinyl)methyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]propanoic acid
PubChem CID68802191
Molecular FormulaC17H17F4N2O4P
Molecular Weight420.30 g/mol
Exact Mass420.09
IUPAC Name2-[(6-amino-3-pyridinyl)methyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]propanoic acid
SMILESNc1ccc(CC(CP(=O)(O)Cc2cc(F)cc(C(F)(F)F)c2)C(=O)O)cn1
InChIInChI=1S/C17H17F4N2O4P/c18-14-5-11(4-13(6-14)17(19,20)21)8-28(26,27)9-12(16(24)25)3-10-1-2-15(22)23-7-10/h1-2,4-7,12H,3,8-9H2,(H2,22,23)(H,24,25)(H,26,27)
InChIKeyVAYZSNXPOHVKIN-UHFFFAOYSA-N
XLogP3.54
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy(naphthalen-2-ylmethyl)phosphoryl]propanoic acid
CID 68804424
2-[(6-amino-3-pyridinyl)methyl]-3-[hydroxy-[[4-(thiadiazol-4-yl)phenyl]methyl]phosphoryl]propanoic acid
CID 68805894
2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 10884611
(2S)-2-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 79016437
2-[[benzyl(hydroxy)phosphoryl]methyl]-3-pyridin-4-ylpropanoic acid
CID 18472786
(2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid
CID 11120288
N-[(6-amino-3-pyridinyl)methyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 166319423
ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-[[2-[(6-amino-3-pyridinyl)methyl]-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
CID 86760123
5-chloro-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine
CID 66827174
(2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-difluoropentanoic acid
CID 129264897
2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 18948511
6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 104681546

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-3-pyridinyl)methyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]propanoic acid?
The IUPAC name of 2-[(6-amino-3-pyridinyl)methyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]propanoic acid (CID 68802191) is 2-[(6-amino-3-pyridinyl)methyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]propanoic acid.
What is the SMILES notation for 2-[(6-amino-3-pyridinyl)methyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]propanoic acid?
The canonical SMILES for 2-[(6-amino-3-pyridinyl)methyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]propanoic acid is Nc1ccc(CC(CP(=O)(O)Cc2cc(F)cc(C(F)(F)F)c2)C(=O)O)cn1.
What is the InChIKey of 2-[(6-amino-3-pyridinyl)methyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]propanoic acid?
The InChIKey is VAYZSNXPOHVKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N2O4P/c18-14-5-11(4-13(6-14)17(19,20)21)8-28(26,27)9-12(16(24)25)3-10-1-2-15(22)23-7-10/h1-2,4-7,12H,3,8-9H2,(H2,22,23)(H,24,25)(H,26,27).
What are the key properties of 2-[(6-amino-3-pyridinyl)methyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]propanoic acid?
2-[(6-amino-3-pyridinyl)methyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]propanoic acid has a molecular weight of 420.30 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-3-pyridinyl)methyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]propanoic acid is sourced from PubChem (CID 68802191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).