3-[[4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]methyl-[(6-chloro-3-pyridinyl)methyl]amino]-2H-furan-5-one

C17H16BrClF2N4O2 — CID 155301126

About 3-[[4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]methyl-[(6-chloro-3-pyridinyl)methyl]amino]-2H-furan-5-one

3-[[4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]methyl-[(6-chloro-3-pyridinyl)methyl]amino]-2H-furan-5-one (PubChem CID 155301126) has the molecular formula C17H16BrClF2N4O2 and a molecular weight of 461.69 g/mol. Its IUPAC name is 3-[[4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]methyl-[(6-chloro-3-pyridinyl)methyl]amino]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[[4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]methyl-[(6-chloro-3-pyridinyl)methyl]amino]-2H-furan-5-one
• PubChem CID: 155301126
• Molecular Formula: C17H16BrClF2N4O2
• Molecular Weight: 461.69 g/mol
• Exact Mass: 460.01
• IUPAC Name: 3-[[4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]methyl-[(6-chloro-3-pyridinyl)methyl]amino]-2H-furan-5-one
• SMILES: Cc1nn(CC(F)F)c(CN(Cc2ccc(Cl)nc2)C2=CC(=O)OC2)c1Br
• InChI: InChI=1S/C17H16BrClF2N4O2/c1-10-17(18)13(25(23-10)8-15(20)21)7-24(12-4-16(26)27-9-12)6-11-2-3-14(19)22-5-11/h2-5,15H,6-9H2,1H3
• InChIKey: PAMFVCZWCOLUFT-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.69
LogP ≤ 5	3.71
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-[[4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]methyl-[(6-chloro-3-pyridinyl)methyl]amino]-2H-furan-5-one?

The IUPAC name of 3-[[4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]methyl-[(6-chloro-3-pyridinyl)methyl]amino]-2H-furan-5-one (CID 155301126) is 3-[[4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]methyl-[(6-chloro-3-pyridinyl)methyl]amino]-2H-furan-5-one.

What is the SMILES notation for 3-[[4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]methyl-[(6-chloro-3-pyridinyl)methyl]amino]-2H-furan-5-one?

The canonical SMILES for 3-[[4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]methyl-[(6-chloro-3-pyridinyl)methyl]amino]-2H-furan-5-one is Cc1nn(CC(F)F)c(CN(Cc2ccc(Cl)nc2)C2=CC(=O)OC2)c1Br.

What is the InChIKey of 3-[[4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]methyl-[(6-chloro-3-pyridinyl)methyl]amino]-2H-furan-5-one?

The InChIKey is PAMFVCZWCOLUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClF2N4O2/c1-10-17(18)13(25(23-10)8-15(20)21)7-24(12-4-16(26)27-9-12)6-11-2-3-14(19)22-5-11/h2-5,15H,6-9H2,1H3.

What are the key properties of 3-[[4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]methyl-[(6-chloro-3-pyridinyl)methyl]amino]-2H-furan-5-one?

3-[[4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]methyl-[(6-chloro-3-pyridinyl)methyl]amino]-2H-furan-5-one has a molecular weight of 461.69 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]methyl-[(6-chloro-3-pyridinyl)methyl]amino]-2H-furan-5-one is sourced from PubChem (CID 155301126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).