N-[(3E)-3-[5-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1H-pyridin-2-ylidene]but-1-en-2-yl]-N'-methylmethanimidamide;ethane

C25H28F3N5O3S — CID 164594260

About N-[(3E)-3-[5-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1H-pyridin-2-ylidene]but-1-en-2-yl]-N'-methylmethanimidamide;ethane

N-[(3E)-3-[5-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1H-pyridin-2-ylidene]but-1-en-2-yl]-N'-methylmethanimidamide;ethane (PubChem CID 164594260) has the molecular formula C25H28F3N5O3S and a molecular weight of 535.59 g/mol. Its IUPAC name is N-[(3E)-3-[5-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1H-pyridin-2-ylidene]but-1-en-2-yl]-N'-methylmethanimidamide;ethane.

Molecular Properties

• Compound Name: N-[(3E)-3-[5-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1H-pyridin-2-ylidene]but-1-en-2-yl]-N'-methylmethanimidamide;ethane
• PubChem CID: 164594260
• Molecular Formula: C25H28F3N5O3S
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.19
• IUPAC Name: N-[(3E)-3-[5-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1H-pyridin-2-ylidene]but-1-en-2-yl]-N'-methylmethanimidamide;ethane
• SMILES: C=C(N/C=N/C)/C(C)=C1\C=CC(c2c(F)ccc(NS(=O)(=O)c3cc(F)cnc3OC)c2F)=CN1.CC
• InChI: InChI=1S/C23H22F3N5O3S.C2H6/c1-13(14(2)30-12-27-3)18-7-5-15(10-28-18)21-17(25)6-8-19(22(21)26)31-35(32,33)20-9-16(24)11-29-23(20)34-4;1-2/h5-12,28,31H,2H2,1,3-4H3,(H,27,30);1-2H3/b18-13+
• InChIKey: FRXSIBQKCSUESC-PUBYZPQMSA-N
• XLogP: 4.87
• TPSA: 104.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-[5-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1H-pyridin-2-ylidene]but-1-en-2-yl]-N'-methylmethanimidamide;ethane?

The IUPAC name of N-[(3E)-3-[5-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1H-pyridin-2-ylidene]but-1-en-2-yl]-N'-methylmethanimidamide;ethane (CID 164594260) is N-[(3E)-3-[5-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1H-pyridin-2-ylidene]but-1-en-2-yl]-N'-methylmethanimidamide;ethane.

What is the SMILES notation for N-[(3E)-3-[5-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1H-pyridin-2-ylidene]but-1-en-2-yl]-N'-methylmethanimidamide;ethane?

The canonical SMILES for N-[(3E)-3-[5-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1H-pyridin-2-ylidene]but-1-en-2-yl]-N'-methylmethanimidamide;ethane is C=C(N/C=N/C)/C(C)=C1\C=CC(c2c(F)ccc(NS(=O)(=O)c3cc(F)cnc3OC)c2F)=CN1.CC.

What is the InChIKey of N-[(3E)-3-[5-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1H-pyridin-2-ylidene]but-1-en-2-yl]-N'-methylmethanimidamide;ethane?

The InChIKey is FRXSIBQKCSUESC-PUBYZPQMSA-N. The full InChI is InChI=1S/C23H22F3N5O3S.C2H6/c1-13(14(2)30-12-27-3)18-7-5-15(10-28-18)21-17(25)6-8-19(22(21)26)31-35(32,33)20-9-16(24)11-29-23(20)34-4;1-2/h5-12,28,31H,2H2,1,3-4H3,(H,27,30);1-2H3/b18-13+;.

What are the key properties of N-[(3E)-3-[5-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1H-pyridin-2-ylidene]but-1-en-2-yl]-N'-methylmethanimidamide;ethane?

N-[(3E)-3-[5-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1H-pyridin-2-ylidene]but-1-en-2-yl]-N'-methylmethanimidamide;ethane has a molecular weight of 535.59 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3E)-3-[5-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-1H-pyridin-2-ylidene]but-1-en-2-yl]-N'-methylmethanimidamide;ethane is sourced from PubChem (CID 164594260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).