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

C16H15ClF2N2O4 — CID 89124301

IUPAC3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one;2H-furan-5-one
SMILESO=C1C=C(N(Cc2ccc(Cl)nc2)CC(F)F)CO1.O=C1C=CCO1
InChIInChI=1S/C12H11ClF2N2O2.C4H4O2/c13-10-2-1-8(4-16-10)5-17(6-11(14)15)9-3-12(18)19-7-9;5-4-2-1-3-6-4/h1-4,11H,5-7H2;1-2H,3H2
InChIKeyCGRWRZWBADTRTB-UHFFFAOYSA-N
MW372.76 g/mol
LogP2.34
Rot. Bonds5

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

3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one;2H-furan-5-one (PubChem CID 89124301) has the molecular formula C16H15ClF2N2O4 and a molecular weight of 372.76 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one;2H-furan-5-one.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one;2H-furan-5-one
PubChem CID89124301
Molecular FormulaC16H15ClF2N2O4
Molecular Weight372.76 g/mol
Exact Mass372.07
IUPAC Name3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one;2H-furan-5-one
SMILESO=C1C=C(N(Cc2ccc(Cl)nc2)CC(F)F)CO1.O=C1C=CCO1
InChIInChI=1S/C12H11ClF2N2O2.C4H4O2/c13-10-2-1-8(4-16-10)5-17(6-11(14)15)9-3-12(18)19-7-9;5-4-2-1-3-6-4/h1-4,11H,5-7H2;1-2H,3H2
InChIKeyCGRWRZWBADTRTB-UHFFFAOYSA-N
XLogP2.34
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2,2-difluoroethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2H-furan-5-one
CID 134237747
3-[(6-chloro-5-methyl-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one
CID 59567180
3-[(6-chloro-5-fluoro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one
CID 59403118
3-[(6-chloro-3-pyridinyl)methyl-[(2-chloro-1,3-thiazol-5-yl)methyl]amino]-2H-furan-5-one
CID 155301324
3-[(6-chloro-3-pyridinyl)methyl-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl]amino]-2H-furan-5-one
CID 155301337
3-[(6-chloro-3-pyridinyl)methyl-(1,3-thiazol-4-ylmethyl)amino]-2H-furan-5-one
CID 155301332
3-[[4-bromo-1-(2,2-difluoroethyl)-3-methylpyrazol-5-yl]methyl-[(6-chloro-3-pyridinyl)methyl]amino]-2H-furan-5-one
CID 155301126
3-[(6-chloro-3-pyridinyl)methyl-[[1-(cyclopropylmethyl)pyrazol-3-yl]methyl]amino]-2H-furan-5-one
CID 155301321
3-[(6-chloro-3-pyridinyl)methyl-[(5-methyl-2-pentylpyrazol-3-yl)methyl]amino]-2H-furan-5-one
CID 155301127
N-[(6-chloro-3-pyridinyl)methyl]-N-(2,2-difluoroethyl)-2-methylfuran-3-amine
CID 141191912
3-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one
CID 155301307
3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]cyclopent-2-en-1-one;methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-λ6-sulfane
CID 160975384

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one;2H-furan-5-one?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one;2H-furan-5-one (CID 89124301) is 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one;2H-furan-5-one.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one;2H-furan-5-one?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one;2H-furan-5-one is O=C1C=C(N(Cc2ccc(Cl)nc2)CC(F)F)CO1.O=C1C=CCO1.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one;2H-furan-5-one?
The InChIKey is CGRWRZWBADTRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N2O2.C4H4O2/c13-10-2-1-8(4-16-10)5-17(6-11(14)15)9-3-12(18)19-7-9;5-4-2-1-3-6-4/h1-4,11H,5-7H2;1-2H,3H2.
What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one;2H-furan-5-one?
3-[(6-chloro-3-pyridinyl)methyl-(2,2-difluoroethyl)amino]-2H-furan-5-one;2H-furan-5-one has a molecular weight of 372.76 g/mol, XLogP of 2.34, 5 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-difluoroethyl)amino]-2H-furan-5-one;2H-furan-5-one is sourced from PubChem (CID 89124301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).