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

C17H18ClF2N5O3S — CID 146525797

IUPAC6-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
SMILESNS(=O)(=O)c1cc(NC(=O)c2ccc(Cl)nc2N2CCCC(F)(F)CC2)ccn1
InChIInChI=1S/C17H18ClF2N5O3S/c18-13-3-2-12(15(24-13)25-8-1-5-17(19,20)6-9-25)16(26)23-11-4-7-22-14(10-11)29(21,27)28/h2-4,7,10H,1,5-6,8-9H2,(H2,21,27,28)(H,22,23,26)
InChIKeyWJTFDOWBRLNSDR-UHFFFAOYSA-N
MW445.88 g/mol
LogP2.66
Rot. Bonds4

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

6-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide (PubChem CID 146525797) has the molecular formula C17H18ClF2N5O3S and a molecular weight of 445.88 g/mol. Its IUPAC name is 6-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
PubChem CID146525797
Molecular FormulaC17H18ClF2N5O3S
Molecular Weight445.88 g/mol
Exact Mass445.08
IUPAC Name6-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
SMILESNS(=O)(=O)c1cc(NC(=O)c2ccc(Cl)nc2N2CCCC(F)(F)CC2)ccn1
InChIInChI=1S/C17H18ClF2N5O3S/c18-13-3-2-12(15(24-13)25-8-1-5-17(19,20)6-9-25)16(26)23-11-4-7-22-14(10-11)29(21,27)28/h2-4,7,10H,1,5-6,8-9H2,(H2,21,27,28)(H,22,23,26)
InChIKeyWJTFDOWBRLNSDR-UHFFFAOYSA-N
XLogP2.66
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide (CID 146525797) is 6-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide is NS(=O)(=O)c1cc(NC(=O)c2ccc(Cl)nc2N2CCCC(F)(F)CC2)ccn1.
What is the InChIKey of 6-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?
The InChIKey is WJTFDOWBRLNSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N5O3S/c18-13-3-2-12(15(24-13)25-8-1-5-17(19,20)6-9-25)16(26)23-11-4-7-22-14(10-11)29(21,27)28/h2-4,7,10H,1,5-6,8-9H2,(H2,21,27,28)(H,22,23,26).
What are the key properties of 6-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?
6-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide has a molecular weight of 445.88 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 146525797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).