2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

C21H25F2N5O3S — CID 167111744

IUPAC2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
SMILESNS(=O)(=O)c1cc(NC(=O)c2cc3c(nc2N2CCCC(F)(F)CC2)CCCC3)ccn1
InChIInChI=1S/C21H25F2N5O3S/c22-21(23)7-3-10-28(11-8-21)19-16(12-14-4-1-2-5-17(14)27-19)20(29)26-15-6-9-25-18(13-15)32(24,30)31/h6,9,12-13H,1-5,7-8,10-11H2,(H2,24,30,31)(H,25,26,29)
InChIKeyQHIKEJFPXGMZIB-UHFFFAOYSA-N
MW465.53 g/mol
LogP2.88
Rot. Bonds4

About 2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide (PubChem CID 167111744) has the molecular formula C21H25F2N5O3S and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
PubChem CID167111744
Molecular FormulaC21H25F2N5O3S
Molecular Weight465.53 g/mol
Exact Mass465.16
IUPAC Name2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
SMILESNS(=O)(=O)c1cc(NC(=O)c2cc3c(nc2N2CCCC(F)(F)CC2)CCCC3)ccn1
InChIInChI=1S/C21H25F2N5O3S/c22-21(23)7-3-10-28(11-8-21)19-16(12-14-4-1-2-5-17(14)27-19)20(29)26-15-6-9-25-18(13-15)32(24,30)31/h6,9,12-13H,1-5,7-8,10-11H2,(H2,24,30,31)(H,25,26,29)
InChIKeyQHIKEJFPXGMZIB-UHFFFAOYSA-N
XLogP2.88
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide (CID 167111744) is 2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide is NS(=O)(=O)c1cc(NC(=O)c2cc3c(nc2N2CCCC(F)(F)CC2)CCCC3)ccn1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is QHIKEJFPXGMZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O3S/c22-21(23)7-3-10-28(11-8-21)19-16(12-14-4-1-2-5-17(14)27-19)20(29)26-15-6-9-25-18(13-15)32(24,30)31/h6,9,12-13H,1-5,7-8,10-11H2,(H2,24,30,31)(H,25,26,29).
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide?
2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 167111744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).