3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one

C17H17ClF2N4O2 — CID 155301337

About 3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one

3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one (PubChem CID 155301337) has the molecular formula C17H17ClF2N4O2 and a molecular weight of 382.80 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one
• PubChem CID: 155301337
• Molecular Formula: C17H17ClF2N4O2
• Molecular Weight: 382.80 g/mol
• Exact Mass: 382.10
• IUPAC Name: 3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one
• SMILES: Cc1cc(CN(Cc2ccc(Cl)nc2)C2=CC(=O)OC2)n(CC(F)F)n1
• InChI: InChI=1S/C17H17ClF2N4O2/c1-11-4-13(24(22-11)9-16(19)20)8-23(14-5-17(25)26-10-14)7-12-2-3-15(18)21-6-12/h2-6,16H,7-10H2,1H3
• InChIKey: PMEGOLPWIDRCMM-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.80
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
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 3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one?

The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one (CID 155301337) is 3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one.

What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one?

The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one is Cc1cc(CN(Cc2ccc(Cl)nc2)C2=CC(=O)OC2)n(CC(F)F)n1.

What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one?

The InChIKey is PMEGOLPWIDRCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N4O2/c1-11-4-13(24(22-11)9-16(19)20)8-23(14-5-17(25)26-10-14)7-12-2-3-15(18)21-6-12/h2-6,16H,7-10H2,1H3.

What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one?

3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one has a molecular weight of 382.80 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one is sourced from PubChem (CID 155301337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).