5-[(1S)-1-[3-(difluoromethyl)phenyl]-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-3-methylpyridine-2-carboxylic acid

C24H26F2N3O4+ — CID 178150289

IUPAC5-[(1S)-1-[3-(difluoromethyl)phenyl]-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-3-methylpyridine-2-carboxylic acid
SMILESC=CC(=O)[N+]1=C(C)CN(C[C@@H](Oc2cnc(C(=O)O)c(C)c2)c2cccc(C(F)F)c2)CC1
InChIInChI=1S/C24H25F2N3O4/c1-4-21(30)29-9-8-28(13-16(29)3)14-20(17-6-5-7-18(11-17)23(25)26)33-19-10-15(2)22(24(31)32)27-12-19/h4-7,10-12,20,23H,1,8-9,13-14H2,2-3H3/p+1/t20-/m1/s1
InChIKeyZUXQNYKIRGAXBS-HXUWFJFHSA-O
MW458.49 g/mol
LogP3.65
Rot. Bonds8

About 5-[(1S)-1-[3-(difluoromethyl)phenyl]-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-3-methylpyridine-2-carboxylic acid

5-[(1S)-1-[3-(difluoromethyl)phenyl]-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-3-methylpyridine-2-carboxylic acid (PubChem CID 178150289) has the molecular formula C24H26F2N3O4+ and a molecular weight of 458.49 g/mol. Its IUPAC name is 5-[(1S)-1-[3-(difluoromethyl)phenyl]-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-3-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1S)-1-[3-(difluoromethyl)phenyl]-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-3-methylpyridine-2-carboxylic acid
PubChem CID178150289
Molecular FormulaC24H26F2N3O4+
Molecular Weight458.49 g/mol
Exact Mass458.19
IUPAC Name5-[(1S)-1-[3-(difluoromethyl)phenyl]-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-3-methylpyridine-2-carboxylic acid
SMILESC=CC(=O)[N+]1=C(C)CN(C[C@@H](Oc2cnc(C(=O)O)c(C)c2)c2cccc(C(F)F)c2)CC1
InChIInChI=1S/C24H25F2N3O4/c1-4-21(30)29-9-8-28(13-16(29)3)14-20(17-6-5-7-18(11-17)23(25)26)33-19-10-15(2)22(24(31)32)27-12-19/h4-7,10-12,20,23H,1,8-9,13-14H2,2-3H3/p+1/t20-/m1/s1
InChIKeyZUXQNYKIRGAXBS-HXUWFJFHSA-O
XLogP3.65
TPSA82.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[3-(difluoromethyl)phenyl]-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-3-methylpyridine-2-carboxylic acid?
The IUPAC name of 5-[(1S)-1-[3-(difluoromethyl)phenyl]-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-3-methylpyridine-2-carboxylic acid (CID 178150289) is 5-[(1S)-1-[3-(difluoromethyl)phenyl]-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(1S)-1-[3-(difluoromethyl)phenyl]-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-3-methylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[(1S)-1-[3-(difluoromethyl)phenyl]-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-3-methylpyridine-2-carboxylic acid is C=CC(=O)[N+]1=C(C)CN(C[C@@H](Oc2cnc(C(=O)O)c(C)c2)c2cccc(C(F)F)c2)CC1.
What is the InChIKey of 5-[(1S)-1-[3-(difluoromethyl)phenyl]-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-3-methylpyridine-2-carboxylic acid?
The InChIKey is ZUXQNYKIRGAXBS-HXUWFJFHSA-O. The full InChI is InChI=1S/C24H25F2N3O4/c1-4-21(30)29-9-8-28(13-16(29)3)14-20(17-6-5-7-18(11-17)23(25)26)33-19-10-15(2)22(24(31)32)27-12-19/h4-7,10-12,20,23H,1,8-9,13-14H2,2-3H3/p+1/t20-/m1/s1.
What are the key properties of 5-[(1S)-1-[3-(difluoromethyl)phenyl]-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-3-methylpyridine-2-carboxylic acid?
5-[(1S)-1-[3-(difluoromethyl)phenyl]-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-3-methylpyridine-2-carboxylic acid has a molecular weight of 458.49 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[3-(difluoromethyl)phenyl]-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 178150289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).