2-(4,4-difluoroazepan-1-yl)-N-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

C18H18F5N5O3S — CID 146525679

IUPAC2-(4,4-difluoroazepan-1-yl)-N-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESNS(=O)(=O)c1cncc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCC(F)(F)CC2)c1
InChIInChI=1S/C18H18F5N5O3S/c19-17(20)2-1-4-28(5-3-17)15-14(6-11(8-26-15)18(21,22)23)16(29)27-12-7-13(10-25-9-12)32(24,30)31/h6-10H,1-5H2,(H,27,29)(H2,24,30,31)
InChIKeyPQUJSNACSDDMNV-UHFFFAOYSA-N
MW479.43 g/mol
LogP3.02
Rot. Bonds4

About 2-(4,4-difluoroazepan-1-yl)-N-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

2-(4,4-difluoroazepan-1-yl)-N-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 146525679) has the molecular formula C18H18F5N5O3S and a molecular weight of 479.43 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-N-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-N-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID146525679
Molecular FormulaC18H18F5N5O3S
Molecular Weight479.43 g/mol
Exact Mass479.11
IUPAC Name2-(4,4-difluoroazepan-1-yl)-N-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESNS(=O)(=O)c1cncc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCC(F)(F)CC2)c1
InChIInChI=1S/C18H18F5N5O3S/c19-17(20)2-1-4-28(5-3-17)15-14(6-11(8-26-15)18(21,22)23)16(29)27-12-7-13(10-25-9-12)32(24,30)31/h6-10H,1-5H2,(H,27,29)(H2,24,30,31)
InChIKeyPQUJSNACSDDMNV-UHFFFAOYSA-N
XLogP3.02
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-N-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-N-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 146525679) is 2-(4,4-difluoroazepan-1-yl)-N-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-N-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-N-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is NS(=O)(=O)c1cncc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCC(F)(F)CC2)c1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-N-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is PQUJSNACSDDMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N5O3S/c19-17(20)2-1-4-28(5-3-17)15-14(6-11(8-26-15)18(21,22)23)16(29)27-12-7-13(10-25-9-12)32(24,30)31/h6-10H,1-5H2,(H,27,29)(H2,24,30,31).
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-N-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-(4,4-difluoroazepan-1-yl)-N-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 479.43 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-N-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 146525679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).