1-[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

C25H25ClF2N4O3S — CID 46911718

About 1-[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 46911718) has the molecular formula C25H25ClF2N4O3S and a molecular weight of 535.02 g/mol. Its IUPAC name is 1-[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 46911718
• Molecular Formula: C25H25ClF2N4O3S
• Molecular Weight: 535.02 g/mol
• Exact Mass: 534.13
• IUPAC Name: 1-[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: CC(C)Cc1cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)c(Cl)c3)sc2F)ccc1F
• InChI: InChI=1S/C25H25ClF2N4O3S/c1-13(2)9-16-10-15(3-4-19(16)27)20-21(28)36-25(30-20)31-23(33)17-11-18(26)22(29-12-17)32-7-5-14(6-8-32)24(34)35/h3-4,10-14H,5-9H2,1-2H3,(H,34,35)(H,30,31,33)
• InChIKey: BIQYWRPWWYQMLX-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.02
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 46911718) is 1-[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is CC(C)Cc1cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)c(Cl)c3)sc2F)ccc1F.

What is the InChIKey of 1-[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The InChIKey is BIQYWRPWWYQMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O3S/c1-13(2)9-16-10-15(3-4-19(16)27)20-21(28)36-25(30-20)31-23(33)17-11-18(26)22(29-12-17)32-7-5-14(6-8-32)24(34)35/h3-4,10-14H,5-9H2,1-2H3,(H,34,35)(H,30,31,33).

What are the key properties of 1-[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

1-[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 535.02 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 46911718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).