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

C18H18F5N5O4S — CID 146525665

IUPAC2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethoxy)pyridine-3-carboxamide
SMILESNS(=O)(=O)c1cc(NC(=O)c2cc(OC(F)(F)F)cnc2N2CCCC(F)(F)CC2)ccn1
InChIInChI=1S/C18H18F5N5O4S/c19-17(20)3-1-6-28(7-4-17)15-13(9-12(10-26-15)32-18(21,22)23)16(29)27-11-2-5-25-14(8-11)33(24,30)31/h2,5,8-10H,1,3-4,6-7H2,(H2,24,30,31)(H,25,27,29)
InChIKeyHSWWXBFOMGQCFB-UHFFFAOYSA-N
MW495.43 g/mol
LogP2.90
Rot. Bonds5

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

2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethoxy)pyridine-3-carboxamide (PubChem CID 146525665) has the molecular formula C18H18F5N5O4S and a molecular weight of 495.43 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethoxy)pyridine-3-carboxamide
PubChem CID146525665
Molecular FormulaC18H18F5N5O4S
Molecular Weight495.43 g/mol
Exact Mass495.10
IUPAC Name2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethoxy)pyridine-3-carboxamide
SMILESNS(=O)(=O)c1cc(NC(=O)c2cc(OC(F)(F)F)cnc2N2CCCC(F)(F)CC2)ccn1
InChIInChI=1S/C18H18F5N5O4S/c19-17(20)3-1-6-28(7-4-17)15-13(9-12(10-26-15)32-18(21,22)23)16(29)27-11-2-5-25-14(8-11)33(24,30)31/h2,5,8-10H,1,3-4,6-7H2,(H2,24,30,31)(H,25,27,29)
InChIKeyHSWWXBFOMGQCFB-UHFFFAOYSA-N
XLogP2.90
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethoxy)pyridine-3-carboxamide?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethoxy)pyridine-3-carboxamide (CID 146525665) is 2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethoxy)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethoxy)pyridine-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethoxy)pyridine-3-carboxamide is NS(=O)(=O)c1cc(NC(=O)c2cc(OC(F)(F)F)cnc2N2CCCC(F)(F)CC2)ccn1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethoxy)pyridine-3-carboxamide?
The InChIKey is HSWWXBFOMGQCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N5O4S/c19-17(20)3-1-6-28(7-4-17)15-13(9-12(10-26-15)32-18(21,22)23)16(29)27-11-2-5-25-14(8-11)33(24,30)31/h2,5,8-10H,1,3-4,6-7H2,(H2,24,30,31)(H,25,27,29).
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethoxy)pyridine-3-carboxamide?
2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethoxy)pyridine-3-carboxamide has a molecular weight of 495.43 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 146525665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).