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

C17H18ClF2N5O3S — CID 146525741

IUPAC5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
SMILESNS(=O)(=O)c1cc(NC(=O)c2cc(Cl)cnc2N2CCCC(F)(F)CC2)ccn1
InChIInChI=1S/C17H18ClF2N5O3S/c18-11-8-13(15(23-10-11)25-6-1-3-17(19,20)4-7-25)16(26)24-12-2-5-22-14(9-12)29(21,27)28/h2,5,8-10H,1,3-4,6-7H2,(H2,21,27,28)(H,22,24,26)
InChIKeyVHKLFIGPAONMKC-UHFFFAOYSA-N
MW445.88 g/mol
LogP2.66
Rot. Bonds4

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

5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide (PubChem CID 146525741) has the molecular formula C17H18ClF2N5O3S and a molecular weight of 445.88 g/mol. Its IUPAC name is 5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
PubChem CID146525741
Molecular FormulaC17H18ClF2N5O3S
Molecular Weight445.88 g/mol
Exact Mass445.08
IUPAC Name5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
SMILESNS(=O)(=O)c1cc(NC(=O)c2cc(Cl)cnc2N2CCCC(F)(F)CC2)ccn1
InChIInChI=1S/C17H18ClF2N5O3S/c18-11-8-13(15(23-10-11)25-6-1-3-17(19,20)4-7-25)16(26)24-12-2-5-22-14(9-12)29(21,27)28/h2,5,8-10H,1,3-4,6-7H2,(H2,21,27,28)(H,22,24,26)
InChIKeyVHKLFIGPAONMKC-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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?
The IUPAC name of 5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide (CID 146525741) is 5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide is NS(=O)(=O)c1cc(NC(=O)c2cc(Cl)cnc2N2CCCC(F)(F)CC2)ccn1.
What is the InChIKey of 5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?
The InChIKey is VHKLFIGPAONMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N5O3S/c18-11-8-13(15(23-10-11)25-6-1-3-17(19,20)4-7-25)16(26)24-12-2-5-22-14(9-12)29(21,27)28/h2,5,8-10H,1,3-4,6-7H2,(H2,21,27,28)(H,22,24,26).
What are the key properties of 5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?
5-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 5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 146525741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).