[2-carboxy-1-[6-ethynyl-5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]-[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-methylidene-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]-methylideneazanium

C36H41F4N4O3+ — CID 170000281

IUPAC[2-carboxy-1-[6-ethynyl-5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]-[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-methylidene-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]-methylideneazanium
SMILESC#Cc1ncc(C(CC(=O)O)[N+](=C)C(=O)[C@@H](CC(C)C)N2C=C(CCN(C)C)C(C(F)(F)F)=CC2=C)cc1-c1c(C)cc(F)cc1C
InChIInChI=1S/C36H40F4N4O3/c1-10-30-28(34-22(4)14-27(37)15-23(34)5)17-26(19-41-30)31(18-33(45)46)43(9)35(47)32(13-21(2)3)44-20-25(11-12-42(7)8)29(16-24(44)6)36(38,39)40/h1,14-17,19-21,31-32H,6,9,11-13,18H2,2-5,7-8H3/p+1/t31?,32-/m1/s1
InChIKeyAKOOEYRZQWVMPH-IADGFXSZSA-O
MW653.74 g/mol
LogP6.81
Rot. Bonds12

About [2-carboxy-1-[6-ethynyl-5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]-[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-methylidene-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]-methylideneazanium

[2-carboxy-1-[6-ethynyl-5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]-[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-methylidene-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]-methylideneazanium (PubChem CID 170000281) has the molecular formula C36H41F4N4O3+ and a molecular weight of 653.74 g/mol. Its IUPAC name is [2-carboxy-1-[6-ethynyl-5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]-[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-methylidene-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]-methylideneazanium.

Molecular Properties

Compound Name[2-carboxy-1-[6-ethynyl-5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]-[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-methylidene-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]-methylideneazanium
PubChem CID170000281
Molecular FormulaC36H41F4N4O3+
Molecular Weight653.74 g/mol
Exact Mass653.31
IUPAC Name[2-carboxy-1-[6-ethynyl-5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]-[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-methylidene-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]-methylideneazanium
SMILESC#Cc1ncc(C(CC(=O)O)[N+](=C)C(=O)[C@@H](CC(C)C)N2C=C(CCN(C)C)C(C(F)(F)F)=CC2=C)cc1-c1c(C)cc(F)cc1C
InChIInChI=1S/C36H40F4N4O3/c1-10-30-28(34-22(4)14-27(37)15-23(34)5)17-26(19-41-30)31(18-33(45)46)43(9)35(47)32(13-21(2)3)44-20-25(11-12-42(7)8)29(16-24(44)6)36(38,39)40/h1,14-17,19-21,31-32H,6,9,11-13,18H2,2-5,7-8H3/p+1/t31?,32-/m1/s1
InChIKeyAKOOEYRZQWVMPH-IADGFXSZSA-O
XLogP6.81
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.74
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-carboxy-1-[6-ethynyl-5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]-[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-methylidene-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]-methylideneazanium?
The IUPAC name of [2-carboxy-1-[6-ethynyl-5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]-[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-methylidene-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]-methylideneazanium (CID 170000281) is [2-carboxy-1-[6-ethynyl-5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]-[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-methylidene-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]-methylideneazanium.
What is the SMILES notation for [2-carboxy-1-[6-ethynyl-5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]-[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-methylidene-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]-methylideneazanium?
The canonical SMILES for [2-carboxy-1-[6-ethynyl-5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]-[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-methylidene-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]-methylideneazanium is C#Cc1ncc(C(CC(=O)O)[N+](=C)C(=O)[C@@H](CC(C)C)N2C=C(CCN(C)C)C(C(F)(F)F)=CC2=C)cc1-c1c(C)cc(F)cc1C.
What is the InChIKey of [2-carboxy-1-[6-ethynyl-5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]-[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-methylidene-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]-methylideneazanium?
The InChIKey is AKOOEYRZQWVMPH-IADGFXSZSA-O. The full InChI is InChI=1S/C36H40F4N4O3/c1-10-30-28(34-22(4)14-27(37)15-23(34)5)17-26(19-41-30)31(18-33(45)46)43(9)35(47)32(13-21(2)3)44-20-25(11-12-42(7)8)29(16-24(44)6)36(38,39)40/h1,14-17,19-21,31-32H,6,9,11-13,18H2,2-5,7-8H3/p+1/t31?,32-/m1/s1.
What are the key properties of [2-carboxy-1-[6-ethynyl-5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]-[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-methylidene-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]-methylideneazanium?
[2-carboxy-1-[6-ethynyl-5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]-[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-methylidene-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]-methylideneazanium has a molecular weight of 653.74 g/mol, XLogP of 6.81, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carboxy-1-[6-ethynyl-5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]-[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-methylidene-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]-methylideneazanium is sourced from PubChem (CID 170000281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).