2-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide

C24H30F2N4O3S — CID 169264491

IUPAC2-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
SMILESNS(=O)(=O)c1cccc(NC(=O)c2cc3c(nc2N2CCCC(F)(F)CC2)CCCCCC3)c1
InChIInChI=1S/C24H30F2N4O3S/c25-24(26)11-6-13-30(14-12-24)22-20(15-17-7-3-1-2-4-10-21(17)29-22)23(31)28-18-8-5-9-19(16-18)34(27,32)33/h5,8-9,15-16H,1-4,6-7,10-14H2,(H,28,31)(H2,27,32,33)
InChIKeyZLEDFYWRECPONR-UHFFFAOYSA-N
MW492.59 g/mol
LogP4.27
Rot. Bonds4

About 2-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide

2-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (PubChem CID 169264491) has the molecular formula C24H30F2N4O3S and a molecular weight of 492.59 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
PubChem CID169264491
Molecular FormulaC24H30F2N4O3S
Molecular Weight492.59 g/mol
Exact Mass492.20
IUPAC Name2-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
SMILESNS(=O)(=O)c1cccc(NC(=O)c2cc3c(nc2N2CCCC(F)(F)CC2)CCCCCC3)c1
InChIInChI=1S/C24H30F2N4O3S/c25-24(26)11-6-13-30(14-12-24)22-20(15-17-7-3-1-2-4-10-21(17)29-22)23(31)28-18-8-5-9-19(16-18)34(27,32)33/h5,8-9,15-16H,1-4,6-7,10-14H2,(H,28,31)(H2,27,32,33)
InChIKeyZLEDFYWRECPONR-UHFFFAOYSA-N
XLogP4.27
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (CID 169264491) is 2-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is NS(=O)(=O)c1cccc(NC(=O)c2cc3c(nc2N2CCCC(F)(F)CC2)CCCCCC3)c1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The InChIKey is ZLEDFYWRECPONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O3S/c25-24(26)11-6-13-30(14-12-24)22-20(15-17-7-3-1-2-4-10-21(17)29-22)23(31)28-18-8-5-9-19(16-18)34(27,32)33/h5,8-9,15-16H,1-4,6-7,10-14H2,(H,28,31)(H2,27,32,33).
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
2-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide has a molecular weight of 492.59 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is sourced from PubChem (CID 169264491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).