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

C17H17F3N4O2 — CID 155301307

IUPAC3-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one
SMILESCc1cc(CN(Cc2ccc(F)nc2)C2=CC(=O)OC2)n(CC(F)F)n1
InChIInChI=1S/C17H17F3N4O2/c1-11-4-13(24(22-11)9-15(18)19)8-23(14-5-17(25)26-10-14)7-12-2-3-16(20)21-6-12/h2-6,15H,7-10H2,1H3
InChIKeyPPDUIOYSXAVPBP-UHFFFAOYSA-N
MW366.34 g/mol
LogP2.43
Rot. Bonds7

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

3-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one (PubChem CID 155301307) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 3-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one.

Molecular Properties

Compound Name3-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one
PubChem CID155301307
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name3-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one
SMILESCc1cc(CN(Cc2ccc(F)nc2)C2=CC(=O)OC2)n(CC(F)F)n1
InChIInChI=1S/C17H17F3N4O2/c1-11-4-13(24(22-11)9-15(18)19)8-23(14-5-17(25)26-10-14)7-12-2-3-16(20)21-6-12/h2-6,15H,7-10H2,1H3
InChIKeyPPDUIOYSXAVPBP-UHFFFAOYSA-N
XLogP2.43
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.43
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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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one?
The IUPAC name of 3-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one (CID 155301307) is 3-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one.
What is the SMILES notation for 3-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one?
The canonical SMILES for 3-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one is Cc1cc(CN(Cc2ccc(F)nc2)C2=CC(=O)OC2)n(CC(F)F)n1.
What is the InChIKey of 3-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one?
The InChIKey is PPDUIOYSXAVPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c1-11-4-13(24(22-11)9-15(18)19)8-23(14-5-17(25)26-10-14)7-12-2-3-16(20)21-6-12/h2-6,15H,7-10H2,1H3.
What are the key properties of 3-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one?
3-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one has a molecular weight of 366.34 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,2-difluoroethyl)-5-methylpyrazol-3-yl]methyl-[(6-fluoro-3-pyridinyl)methyl]amino]-2H-furan-5-one is sourced from PubChem (CID 155301307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).