5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxamide

C23H26ClFN4O3 — CID 178150860

IUPAC5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxamide
SMILESC=CC(=O)N1CCN(C[C@@H](Oc2cnc(C(N)=O)c(C)c2)c2ccc(Cl)c(F)c2)C[C@H]1C
InChIInChI=1S/C23H26ClFN4O3/c1-4-21(30)29-8-7-28(12-15(29)3)13-20(16-5-6-18(24)19(25)10-16)32-17-9-14(2)22(23(26)31)27-11-17/h4-6,9-11,15,20H,1,7-8,12-13H2,2-3H3,(H2,26,31)/t15-,20-/m1/s1
InChIKeyALIWDGJPZMBHNA-FOIQADDNSA-N
MW460.94 g/mol
LogP3.12
Rot. Bonds7

About 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxamide

5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxamide (PubChem CID 178150860) has the molecular formula C23H26ClFN4O3 and a molecular weight of 460.94 g/mol. Its IUPAC name is 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxamide
PubChem CID178150860
Molecular FormulaC23H26ClFN4O3
Molecular Weight460.94 g/mol
Exact Mass460.17
IUPAC Name5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxamide
SMILESC=CC(=O)N1CCN(C[C@@H](Oc2cnc(C(N)=O)c(C)c2)c2ccc(Cl)c(F)c2)C[C@H]1C
InChIInChI=1S/C23H26ClFN4O3/c1-4-21(30)29-8-7-28(12-15(29)3)13-20(16-5-6-18(24)19(25)10-16)32-17-9-14(2)22(23(26)31)27-11-17/h4-6,9-11,15,20H,1,7-8,12-13H2,2-3H3,(H2,26,31)/t15-,20-/m1/s1
InChIKeyALIWDGJPZMBHNA-FOIQADDNSA-N
XLogP3.12
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxamide 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

3-(difluoromethyl)-5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]pyridine-2-carboxylic acid
CID 178149108
4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid
CID 178149249
4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178149311
4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-propan-2-ylbenzamide
CID 178150427
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
2-ethyl-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178150296
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-phenylbenzamide
CID 178149373
N-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide
CID 178151284
4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2-oxo-1H-pyrazin-3-yl)benzamide
CID 178149689
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 178150268
tert-butyl (2R)-4-[(2S)-2-[4-carbamoyl-5-methyl-2-(methylcarbamoyl)phenoxy]-2-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149162
4-[1-(3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methylbenzamide
CID 178149516

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxamide?
The IUPAC name of 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxamide (CID 178150860) is 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxamide is C=CC(=O)N1CCN(C[C@@H](Oc2cnc(C(N)=O)c(C)c2)c2ccc(Cl)c(F)c2)C[C@H]1C.
What is the InChIKey of 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxamide?
The InChIKey is ALIWDGJPZMBHNA-FOIQADDNSA-N. The full InChI is InChI=1S/C23H26ClFN4O3/c1-4-21(30)29-8-7-28(12-15(29)3)13-20(16-5-6-18(24)19(25)10-16)32-17-9-14(2)22(23(26)31)27-11-17/h4-6,9-11,15,20H,1,7-8,12-13H2,2-3H3,(H2,26,31)/t15-,20-/m1/s1.
What are the key properties of 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxamide?
5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxamide has a molecular weight of 460.94 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 178150860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).