N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(7R)-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide

C18H17F6N5O4S — CID 146525748

About N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(7R)-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide

N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(7R)-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide (PubChem CID 146525748) has the molecular formula C18H17F6N5O4S and a molecular weight of 513.42 g/mol. Its IUPAC name is N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(7R)-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(7R)-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide
• PubChem CID: 146525748
• Molecular Formula: C18H17F6N5O4S
• Molecular Weight: 513.42 g/mol
• Exact Mass: 513.09
• IUPAC Name: N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(7R)-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide
• SMILES: NS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCO[C@@H](C(F)(F)F)CC2)ccn1
• InChI: InChI=1S/C18H17F6N5O4S/c19-17(20,21)10-7-12(16(30)28-11-1-3-26-14(8-11)34(25,31)32)15(27-9-10)29-4-2-13(18(22,23)24)33-6-5-29/h1,3,7-9,13H,2,4-6H2,(H2,25,31,32)(H,26,28,30)/t13-/m1/s1
• InChIKey: UQJWSMDJBGHZPL-CYBMUJFWSA-N
• XLogP: 2.55
• TPSA: 127.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.42
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(7R)-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide?

The IUPAC name of N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(7R)-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide (CID 146525748) is N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(7R)-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(7R)-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide?

The canonical SMILES for N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(7R)-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide is NS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCO[C@@H](C(F)(F)F)CC2)ccn1.

What is the InChIKey of N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(7R)-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide?

The InChIKey is UQJWSMDJBGHZPL-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17F6N5O4S/c19-17(20,21)10-7-12(16(30)28-11-1-3-26-14(8-11)34(25,31)32)15(27-9-10)29-4-2-13(18(22,23)24)33-6-5-29/h1,3,7-9,13H,2,4-6H2,(H2,25,31,32)(H,26,28,30)/t13-/m1/s1.

What are the key properties of N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(7R)-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide?

N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(7R)-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide has a molecular weight of 513.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(7R)-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 146525748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).