2-(2,5-difluorophenyl)-2-[[6-(dimethylamino)-3-pyridinyl]methylamino]acetic acid

C16H17F2N3O2 — CID 167776127

IUPAC2-(2,5-difluorophenyl)-2-[[6-(dimethylamino)-3-pyridinyl]methylamino]acetic acid
SMILESCN(C)c1ccc(CNC(C(=O)O)c2cc(F)ccc2F)cn1
InChIInChI=1S/C16H17F2N3O2/c1-21(2)14-6-3-10(8-19-14)9-20-15(16(22)23)12-7-11(17)4-5-13(12)18/h3-8,15,20H,9H2,1-2H3,(H,22,23)
InChIKeyQEEHKFGAJKPHHK-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.34
Rot. Bonds6

About 2-(2,5-difluorophenyl)-2-[[6-(dimethylamino)-3-pyridinyl]methylamino]acetic acid

2-(2,5-difluorophenyl)-2-[[6-(dimethylamino)-3-pyridinyl]methylamino]acetic acid (PubChem CID 167776127) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-2-[[6-(dimethylamino)-3-pyridinyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-2-[[6-(dimethylamino)-3-pyridinyl]methylamino]acetic acid
PubChem CID167776127
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name2-(2,5-difluorophenyl)-2-[[6-(dimethylamino)-3-pyridinyl]methylamino]acetic acid
SMILESCN(C)c1ccc(CNC(C(=O)O)c2cc(F)ccc2F)cn1
InChIInChI=1S/C16H17F2N3O2/c1-21(2)14-6-3-10(8-19-14)9-20-15(16(22)23)12-7-11(17)4-5-13(12)18/h3-8,15,20H,9H2,1-2H3,(H,22,23)
InChIKeyQEEHKFGAJKPHHK-UHFFFAOYSA-N
XLogP2.34
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[6-(dimethylamino)-3-pyridinyl]methylamino]-2-(4-hydroxyphenyl)acetic acid
CID 166253792
2-[[6-(dimethylamino)-3-pyridinyl]methylamino]-2-(3-methylphenyl)acetic acid
CID 167884017
2-(2,4-difluorophenyl)-2-[(4-fluorophenyl)methylamino]acetic acid
CID 84746744
2-(2,5-difluorophenyl)-2-[(2-hydroxy-5-propan-2-ylphenyl)methylamino]acetic acid
CID 166267667
(2R)-2-amino-N-[[6-(dimethylamino)-3-pyridinyl]methyl]propanamide;dihydrochloride
CID 119850304
(2R)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-[ethyl(methyl)amino]-2-phenylacetamide
CID 94750528
(2S)-2-(benzylamino)-2-(2-fluorophenyl)acetic acid
CID 26985403
5-N-[(2,4-difluorophenyl)methyl]-2-N,2-N-dimethylpyridine-2,5-diamine
CID 43690440
2-(4-ethylphenyl)-2-[(4-fluorophenyl)methylamino]acetic acid
CID 84747391
3-amino-N-[[6-(dimethylamino)-3-pyridinyl]methyl]propanamide;dihydrochloride
CID 119850314
1-[(4-cyano-2-fluorophenyl)methyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea
CID 56827507
3-amino-N-[[6-(dimethylamino)-3-pyridinyl]methyl]butanamide
CID 119850313

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-2-[[6-(dimethylamino)-3-pyridinyl]methylamino]acetic acid?
The IUPAC name of 2-(2,5-difluorophenyl)-2-[[6-(dimethylamino)-3-pyridinyl]methylamino]acetic acid (CID 167776127) is 2-(2,5-difluorophenyl)-2-[[6-(dimethylamino)-3-pyridinyl]methylamino]acetic acid.
What is the SMILES notation for 2-(2,5-difluorophenyl)-2-[[6-(dimethylamino)-3-pyridinyl]methylamino]acetic acid?
The canonical SMILES for 2-(2,5-difluorophenyl)-2-[[6-(dimethylamino)-3-pyridinyl]methylamino]acetic acid is CN(C)c1ccc(CNC(C(=O)O)c2cc(F)ccc2F)cn1.
What is the InChIKey of 2-(2,5-difluorophenyl)-2-[[6-(dimethylamino)-3-pyridinyl]methylamino]acetic acid?
The InChIKey is QEEHKFGAJKPHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c1-21(2)14-6-3-10(8-19-14)9-20-15(16(22)23)12-7-11(17)4-5-13(12)18/h3-8,15,20H,9H2,1-2H3,(H,22,23).
What are the key properties of 2-(2,5-difluorophenyl)-2-[[6-(dimethylamino)-3-pyridinyl]methylamino]acetic acid?
2-(2,5-difluorophenyl)-2-[[6-(dimethylamino)-3-pyridinyl]methylamino]acetic acid has a molecular weight of 321.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-2-[[6-(dimethylamino)-3-pyridinyl]methylamino]acetic acid is sourced from PubChem (CID 167776127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).