6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

C25H26ClF3N6O2 — CID 178131756

About 6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 178131756) has the molecular formula C25H26ClF3N6O2 and a molecular weight of 534.97 g/mol. Its IUPAC name is 6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
• PubChem CID: 178131756
• Molecular Formula: C25H26ClF3N6O2
• Molecular Weight: 534.97 g/mol
• Exact Mass: 534.18
• IUPAC Name: 6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
• SMILES: CCc1cc2ccc(CN3CCN(c4ccc(C(=O)NN5CC(F)(F)C5)nc4Cl)CC3)c(F)c2[nH]c1=O
• InChI: InChI=1S/C25H26ClF3N6O2/c1-2-15-11-16-3-4-17(20(27)21(16)31-23(15)36)12-33-7-9-34(10-8-33)19-6-5-18(30-22(19)26)24(37)32-35-13-25(28,29)14-35/h3-6,11H,2,7-10,12-14H2,1H3,(H,31,36)(H,32,37)
• InChIKey: UZLRXRFRCDKRKF-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.97
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The IUPAC name of 6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (CID 178131756) is 6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The canonical SMILES for 6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is CCc1cc2ccc(CN3CCN(c4ccc(C(=O)NN5CC(F)(F)C5)nc4Cl)CC3)c(F)c2[nH]c1=O.

What is the InChIKey of 6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The InChIKey is UZLRXRFRCDKRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O2/c1-2-15-11-16-3-4-17(20(27)21(16)31-23(15)36)12-33-7-9-34(10-8-33)19-6-5-18(30-22(19)26)24(37)32-35-13-25(28,29)14-35/h3-6,11H,2,7-10,12-14H2,1H3,(H,31,36)(H,32,37).

What are the key properties of 6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 534.97 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-(3,3-difluoroazetidin-1-yl)-5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 178131756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).