1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid

C24H25ClF2N4O2S — CID 155777078

IUPAC1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1C(C)c1cccc(Cl)c1F
InChIInChI=1S/C24H25ClF2N4O2S/c1-14-12-24(22(32)33,8-10-31(14)15(2)16-4-3-5-17(25)21(16)27)13-19-18(26)6-7-20(29-19)30-23-28-9-11-34-23/h3-7,9,11,14-15H,8,10,12-13H2,1-2H3,(H,32,33)(H,28,29,30)
InChIKeyHYSSKCGQBZUWCV-UHFFFAOYSA-N
MW507.01 g/mol
LogP6.07
Rot. Bonds7

About 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid

1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 155777078) has the molecular formula C24H25ClF2N4O2S and a molecular weight of 507.01 g/mol. Its IUPAC name is 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID155777078
Molecular FormulaC24H25ClF2N4O2S
Molecular Weight507.01 g/mol
Exact Mass506.14
IUPAC Name1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1C(C)c1cccc(Cl)c1F
InChIInChI=1S/C24H25ClF2N4O2S/c1-14-12-24(22(32)33,8-10-31(14)15(2)16-4-3-5-17(25)21(16)27)13-19-18(26)6-7-20(29-19)30-23-28-9-11-34-23/h3-7,9,11,14-15H,8,10,12-13H2,1-2H3,(H,32,33)(H,28,29,30)
InChIKeyHYSSKCGQBZUWCV-UHFFFAOYSA-N
XLogP6.07
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (CID 155777078) is 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is CC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1C(C)c1cccc(Cl)c1F.
What is the InChIKey of 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is HYSSKCGQBZUWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N4O2S/c1-14-12-24(22(32)33,8-10-31(14)15(2)16-4-3-5-17(25)21(16)27)13-19-18(26)6-7-20(29-19)30-23-28-9-11-34-23/h3-7,9,11,14-15H,8,10,12-13H2,1-2H3,(H,32,33)(H,28,29,30).
What are the key properties of 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 507.01 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-2-fluorophenyl)ethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 155777078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).