3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-N,5-dimethylpyridine-2,6-dicarboxamide

C26H31FN5O4+ — CID 178149265

IUPAC3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-N,5-dimethylpyridine-2,6-dicarboxamide
SMILESC=CC(=O)[N+]1=C(C)CN(C[C@@H](Oc2cc(C)c(C(N)=O)nc2C(=O)NC)c2ccc(C)c(F)c2)CC1
InChIInChI=1S/C26H30FN5O4/c1-6-22(33)32-10-9-31(13-17(32)4)14-21(18-8-7-15(2)19(27)12-18)36-20-11-16(3)23(25(28)34)30-24(20)26(35)29-5/h6-8,11-12,21H,1,9-10,13-14H2,2-5H3,(H2-,28,29,34,35)/p+1/t21-/m1/s1
InChIKeySIPVRZPUIIAPSA-OAQYLSRUSA-O
MW496.56 g/mol
LogP1.92
Rot. Bonds8

About 3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-N,5-dimethylpyridine-2,6-dicarboxamide

3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-N,5-dimethylpyridine-2,6-dicarboxamide (PubChem CID 178149265) has the molecular formula C26H31FN5O4+ and a molecular weight of 496.56 g/mol. Its IUPAC name is 3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-N,5-dimethylpyridine-2,6-dicarboxamide.

Molecular Properties

Compound Name3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-N,5-dimethylpyridine-2,6-dicarboxamide
PubChem CID178149265
Molecular FormulaC26H31FN5O4+
Molecular Weight496.56 g/mol
Exact Mass496.24
IUPAC Name3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-N,5-dimethylpyridine-2,6-dicarboxamide
SMILESC=CC(=O)[N+]1=C(C)CN(C[C@@H](Oc2cc(C)c(C(N)=O)nc2C(=O)NC)c2ccc(C)c(F)c2)CC1
InChIInChI=1S/C26H30FN5O4/c1-6-22(33)32-10-9-31(13-17(32)4)14-21(18-8-7-15(2)19(27)12-18)36-20-11-16(3)23(25(28)34)30-24(20)26(35)29-5/h6-8,11-12,21H,1,9-10,13-14H2,2-5H3,(H2-,28,29,34,35)/p+1/t21-/m1/s1
InChIKeySIPVRZPUIIAPSA-OAQYLSRUSA-O
XLogP1.92
TPSA117.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-N,5-dimethylpyridine-2,6-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzoic acid
CID 178149666
6-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]pyridine-3-sulfonamide
CID 178150239
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-methyl-N-phenylbenzamide
CID 178150232
N-[[1-(dimethylamino)cyclobutyl]methyl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzamide
CID 178150761
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
tert-butyl 4-[2-(3,4-dimethylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178151492
tert-butyl 4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-(oxetan-2-ylmethylcarbamoyl)phenoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178150202
tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178149270
tert-butyl 6-methyl-4-[2-[4-(methylcarbamoyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178149821
tert-butyl 4-[2-[(S)-(3-fluoro-4-methylphenyl)-hydroxymethyl]prop-2-enyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178150512
5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxamide
CID 178150860
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methyl-2-propan-2-ylbenzamide
CID 178149594

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-N,5-dimethylpyridine-2,6-dicarboxamide?
The IUPAC name of 3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-N,5-dimethylpyridine-2,6-dicarboxamide (CID 178149265) is 3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-N,5-dimethylpyridine-2,6-dicarboxamide.
What is the SMILES notation for 3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-N,5-dimethylpyridine-2,6-dicarboxamide?
The canonical SMILES for 3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-N,5-dimethylpyridine-2,6-dicarboxamide is C=CC(=O)[N+]1=C(C)CN(C[C@@H](Oc2cc(C)c(C(N)=O)nc2C(=O)NC)c2ccc(C)c(F)c2)CC1.
What is the InChIKey of 3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-N,5-dimethylpyridine-2,6-dicarboxamide?
The InChIKey is SIPVRZPUIIAPSA-OAQYLSRUSA-O. The full InChI is InChI=1S/C26H30FN5O4/c1-6-22(33)32-10-9-31(13-17(32)4)14-21(18-8-7-15(2)19(27)12-18)36-20-11-16(3)23(25(28)34)30-24(20)26(35)29-5/h6-8,11-12,21H,1,9-10,13-14H2,2-5H3,(H2-,28,29,34,35)/p+1/t21-/m1/s1.
What are the key properties of 3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-N,5-dimethylpyridine-2,6-dicarboxamide?
3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-N,5-dimethylpyridine-2,6-dicarboxamide has a molecular weight of 496.56 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-N,5-dimethylpyridine-2,6-dicarboxamide is sourced from PubChem (CID 178149265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).