2-(4,4-difluoroazepan-1-yl)-6-methoxy-N-(5-sulfamoyl-3-pyridinyl)pyridine-3-carboxamide

C18H21F2N5O4S — CID 146525662

IUPAC2-(4,4-difluoroazepan-1-yl)-6-methoxy-N-(5-sulfamoyl-3-pyridinyl)pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2cncc(S(N)(=O)=O)c2)c(N2CCCC(F)(F)CC2)n1
InChIInChI=1S/C18H21F2N5O4S/c1-29-15-4-3-14(16(24-15)25-7-2-5-18(19,20)6-8-25)17(26)23-12-9-13(11-22-10-12)30(21,27)28/h3-4,9-11H,2,5-8H2,1H3,(H,23,26)(H2,21,27,28)
InChIKeyWPEDSEFXWYUSMH-UHFFFAOYSA-N
MW441.46 g/mol
LogP2.01
Rot. Bonds5

About 2-(4,4-difluoroazepan-1-yl)-6-methoxy-N-(5-sulfamoyl-3-pyridinyl)pyridine-3-carboxamide

2-(4,4-difluoroazepan-1-yl)-6-methoxy-N-(5-sulfamoyl-3-pyridinyl)pyridine-3-carboxamide (PubChem CID 146525662) has the molecular formula C18H21F2N5O4S and a molecular weight of 441.46 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-6-methoxy-N-(5-sulfamoyl-3-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-6-methoxy-N-(5-sulfamoyl-3-pyridinyl)pyridine-3-carboxamide
PubChem CID146525662
Molecular FormulaC18H21F2N5O4S
Molecular Weight441.46 g/mol
Exact Mass441.13
IUPAC Name2-(4,4-difluoroazepan-1-yl)-6-methoxy-N-(5-sulfamoyl-3-pyridinyl)pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2cncc(S(N)(=O)=O)c2)c(N2CCCC(F)(F)CC2)n1
InChIInChI=1S/C18H21F2N5O4S/c1-29-15-4-3-14(16(24-15)25-7-2-5-18(19,20)6-8-25)17(26)23-12-9-13(11-22-10-12)30(21,27)28/h3-4,9-11H,2,5-8H2,1H3,(H,23,26)(H2,21,27,28)
InChIKeyWPEDSEFXWYUSMH-UHFFFAOYSA-N
XLogP2.01
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 52.01
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)-6-methoxy-N-(5-sulfamoyl-3-pyridinyl)pyridine-3-carboxamide?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-6-methoxy-N-(5-sulfamoyl-3-pyridinyl)pyridine-3-carboxamide (CID 146525662) is 2-(4,4-difluoroazepan-1-yl)-6-methoxy-N-(5-sulfamoyl-3-pyridinyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-6-methoxy-N-(5-sulfamoyl-3-pyridinyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-6-methoxy-N-(5-sulfamoyl-3-pyridinyl)pyridine-3-carboxamide is COc1ccc(C(=O)Nc2cncc(S(N)(=O)=O)c2)c(N2CCCC(F)(F)CC2)n1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-6-methoxy-N-(5-sulfamoyl-3-pyridinyl)pyridine-3-carboxamide?
The InChIKey is WPEDSEFXWYUSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O4S/c1-29-15-4-3-14(16(24-15)25-7-2-5-18(19,20)6-8-25)17(26)23-12-9-13(11-22-10-12)30(21,27)28/h3-4,9-11H,2,5-8H2,1H3,(H,23,26)(H2,21,27,28).
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-6-methoxy-N-(5-sulfamoyl-3-pyridinyl)pyridine-3-carboxamide?
2-(4,4-difluoroazepan-1-yl)-6-methoxy-N-(5-sulfamoyl-3-pyridinyl)pyridine-3-carboxamide has a molecular weight of 441.46 g/mol, XLogP of 2.01, 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)-6-methoxy-N-(5-sulfamoyl-3-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 146525662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).