carbamoyl 4-[[5-cyano-2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-sulfonate

C19H15F5N6O5S — CID 175605949

About carbamoyl 4-[[5-cyano-2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-sulfonate

carbamoyl 4-[[5-cyano-2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-sulfonate (PubChem CID 175605949) has the molecular formula C19H15F5N6O5S and a molecular weight of 534.42 g/mol. Its IUPAC name is carbamoyl 4-[[5-cyano-2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-sulfonate.

Molecular Properties

• Compound Name: carbamoyl 4-[[5-cyano-2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-sulfonate
• PubChem CID: 175605949
• Molecular Formula: C19H15F5N6O5S
• Molecular Weight: 534.42 g/mol
• Exact Mass: 534.07
• IUPAC Name: carbamoyl 4-[[5-cyano-2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-sulfonate
• SMILES: N#Cc1cc(C(=O)Nc2ccnc(S(=O)(=O)OC(N)=O)c2)c(N2CCC(F)(F)CC2)nc1C(F)(F)F
• InChI: InChI=1S/C19H15F5N6O5S/c20-18(21)2-5-30(6-3-18)15-12(7-10(9-25)14(29-15)19(22,23)24)16(31)28-11-1-4-27-13(8-11)36(33,34)35-17(26)32/h1,4,7-8H,2-3,5-6H2,(H2,26,32)(H,27,28,31)
• InChIKey: TZLNVHJVQZTIJP-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 168.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.42
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbamoyl 4-[[5-cyano-2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-sulfonate?

The IUPAC name of carbamoyl 4-[[5-cyano-2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-sulfonate (CID 175605949) is carbamoyl 4-[[5-cyano-2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-sulfonate.

What is the SMILES notation for carbamoyl 4-[[5-cyano-2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-sulfonate?

The canonical SMILES for carbamoyl 4-[[5-cyano-2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-sulfonate is N#Cc1cc(C(=O)Nc2ccnc(S(=O)(=O)OC(N)=O)c2)c(N2CCC(F)(F)CC2)nc1C(F)(F)F.

What is the InChIKey of carbamoyl 4-[[5-cyano-2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-sulfonate?

The InChIKey is TZLNVHJVQZTIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N6O5S/c20-18(21)2-5-30(6-3-18)15-12(7-10(9-25)14(29-15)19(22,23)24)16(31)28-11-1-4-27-13(8-11)36(33,34)35-17(26)32/h1,4,7-8H,2-3,5-6H2,(H2,26,32)(H,27,28,31).

What are the key properties of carbamoyl 4-[[5-cyano-2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-sulfonate?

carbamoyl 4-[[5-cyano-2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-sulfonate has a molecular weight of 534.42 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 4-[[5-cyano-2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-sulfonate is sourced from PubChem (CID 175605949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).