[4-(2-amino-5-fluoro-3-methyl-4-pyridinyl)piperidin-1-yl]-[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]methanone;ethane

C20H26F6N4OS — CID 177182699

About [4-(2-amino-5-fluoro-3-methyl-4-pyridinyl)piperidin-1-yl]-[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]methanone;ethane

[4-(2-amino-5-fluoro-3-methyl-4-pyridinyl)piperidin-1-yl]-[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]methanone;ethane (PubChem CID 177182699) has the molecular formula C20H26F6N4OS and a molecular weight of 484.51 g/mol. Its IUPAC name is [4-(2-amino-5-fluoro-3-methyl-4-pyridinyl)piperidin-1-yl]-[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]methanone;ethane.

Molecular Properties

• Compound Name: [4-(2-amino-5-fluoro-3-methyl-4-pyridinyl)piperidin-1-yl]-[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]methanone;ethane
• PubChem CID: 177182699
• Molecular Formula: C20H26F6N4OS
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.17
• IUPAC Name: [4-(2-amino-5-fluoro-3-methyl-4-pyridinyl)piperidin-1-yl]-[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]methanone;ethane
• SMILES: CC.Cc1c(N)ncc(F)c1C1CCN(C(=O)c2ccc(S(F)(F)(F)(F)F)cc2N)CC1
• InChI: InChI=1S/C18H20F6N4OS.C2H6/c1-10-16(14(19)9-27-17(10)26)11-4-6-28(7-5-11)18(29)13-3-2-12(8-15(13)25)30(20,21,22,23)24;1-2/h2-3,8-9,11H,4-7,25H2,1H3,(H2,26,27);1-2H3
• InChIKey: KMXGHZYYQHTQMF-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 85.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-5-fluoro-3-methyl-4-pyridinyl)piperidin-1-yl]-[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]methanone;ethane?

The IUPAC name of [4-(2-amino-5-fluoro-3-methyl-4-pyridinyl)piperidin-1-yl]-[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]methanone;ethane (CID 177182699) is [4-(2-amino-5-fluoro-3-methyl-4-pyridinyl)piperidin-1-yl]-[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]methanone;ethane.

What is the SMILES notation for [4-(2-amino-5-fluoro-3-methyl-4-pyridinyl)piperidin-1-yl]-[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]methanone;ethane?

The canonical SMILES for [4-(2-amino-5-fluoro-3-methyl-4-pyridinyl)piperidin-1-yl]-[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]methanone;ethane is CC.Cc1c(N)ncc(F)c1C1CCN(C(=O)c2ccc(S(F)(F)(F)(F)F)cc2N)CC1.

What is the InChIKey of [4-(2-amino-5-fluoro-3-methyl-4-pyridinyl)piperidin-1-yl]-[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]methanone;ethane?

The InChIKey is KMXGHZYYQHTQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6N4OS.C2H6/c1-10-16(14(19)9-27-17(10)26)11-4-6-28(7-5-11)18(29)13-3-2-12(8-15(13)25)30(20,21,22,23)24;1-2/h2-3,8-9,11H,4-7,25H2,1H3,(H2,26,27);1-2H3.

What are the key properties of [4-(2-amino-5-fluoro-3-methyl-4-pyridinyl)piperidin-1-yl]-[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]methanone;ethane?

[4-(2-amino-5-fluoro-3-methyl-4-pyridinyl)piperidin-1-yl]-[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]methanone;ethane has a molecular weight of 484.51 g/mol, XLogP of 6.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-amino-5-fluoro-3-methyl-4-pyridinyl)piperidin-1-yl]-[2-amino-4-(pentafluoro-λ6-sulfanyl)phenyl]methanone;ethane is sourced from PubChem (CID 177182699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).