N-(2-methylsulfonyl-4-pyridinyl)-2-[(1R,5S)-6,6,7,7-tetrafluoro-3-azabicyclo[3.2.0]heptan-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide

C19H15F7N4O3S — CID 146525691

About N-(2-methylsulfonyl-4-pyridinyl)-2-[(1R,5S)-6,6,7,7-tetrafluoro-3-azabicyclo[3.2.0]heptan-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide

N-(2-methylsulfonyl-4-pyridinyl)-2-[(1R,5S)-6,6,7,7-tetrafluoro-3-azabicyclo[3.2.0]heptan-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 146525691) has the molecular formula C19H15F7N4O3S and a molecular weight of 512.41 g/mol. Its IUPAC name is N-(2-methylsulfonyl-4-pyridinyl)-2-[(1R,5S)-6,6,7,7-tetrafluoro-3-azabicyclo[3.2.0]heptan-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-methylsulfonyl-4-pyridinyl)-2-[(1R,5S)-6,6,7,7-tetrafluoro-3-azabicyclo[3.2.0]heptan-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 146525691
• Molecular Formula: C19H15F7N4O3S
• Molecular Weight: 512.41 g/mol
• Exact Mass: 512.08
• IUPAC Name: N-(2-methylsulfonyl-4-pyridinyl)-2-[(1R,5S)-6,6,7,7-tetrafluoro-3-azabicyclo[3.2.0]heptan-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: CS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2C[C@@H]3[C@H](C2)C(F)(F)C3(F)F)ccn1
• InChI: InChI=1S/C19H15F7N4O3S/c1-34(32,33)14-5-10(2-3-27-14)29-16(31)11-4-9(19(24,25)26)6-28-15(11)30-7-12-13(8-30)18(22,23)17(12,20)21/h2-6,12-13H,7-8H2,1H3,(H,27,29,31)/t12-,13+
• InChIKey: YVATXOXPCBPCNE-BETUJISGSA-N
• XLogP: 3.49
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.41
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonyl-4-pyridinyl)-2-[(1R,5S)-6,6,7,7-tetrafluoro-3-azabicyclo[3.2.0]heptan-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-(2-methylsulfonyl-4-pyridinyl)-2-[(1R,5S)-6,6,7,7-tetrafluoro-3-azabicyclo[3.2.0]heptan-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 146525691) is N-(2-methylsulfonyl-4-pyridinyl)-2-[(1R,5S)-6,6,7,7-tetrafluoro-3-azabicyclo[3.2.0]heptan-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-(2-methylsulfonyl-4-pyridinyl)-2-[(1R,5S)-6,6,7,7-tetrafluoro-3-azabicyclo[3.2.0]heptan-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-(2-methylsulfonyl-4-pyridinyl)-2-[(1R,5S)-6,6,7,7-tetrafluoro-3-azabicyclo[3.2.0]heptan-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide is CS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2C[C@@H]3[C@H](C2)C(F)(F)C3(F)F)ccn1.

What is the InChIKey of N-(2-methylsulfonyl-4-pyridinyl)-2-[(1R,5S)-6,6,7,7-tetrafluoro-3-azabicyclo[3.2.0]heptan-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is YVATXOXPCBPCNE-BETUJISGSA-N. The full InChI is InChI=1S/C19H15F7N4O3S/c1-34(32,33)14-5-10(2-3-27-14)29-16(31)11-4-9(19(24,25)26)6-28-15(11)30-7-12-13(8-30)18(22,23)17(12,20)21/h2-6,12-13H,7-8H2,1H3,(H,27,29,31)/t12-,13+.

What are the key properties of N-(2-methylsulfonyl-4-pyridinyl)-2-[(1R,5S)-6,6,7,7-tetrafluoro-3-azabicyclo[3.2.0]heptan-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide?

N-(2-methylsulfonyl-4-pyridinyl)-2-[(1R,5S)-6,6,7,7-tetrafluoro-3-azabicyclo[3.2.0]heptan-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 512.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylsulfonyl-4-pyridinyl)-2-[(1R,5S)-6,6,7,7-tetrafluoro-3-azabicyclo[3.2.0]heptan-3-yl]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 146525691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).