N-(3,4-difluorophenyl)-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyridine-3-sulfonamide

C19H20F2N6O2S — CID 133382878

IUPACN-(3,4-difluorophenyl)-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyridine-3-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(F)c1)c1ccc(NCc2nnc3n2CCCCC3)nc1
InChIInChI=1S/C19H20F2N6O2S/c20-15-7-5-13(10-16(15)21)26-30(28,29)14-6-8-17(22-11-14)23-12-19-25-24-18-4-2-1-3-9-27(18)19/h5-8,10-11,26H,1-4,9,12H2,(H,22,23)
InChIKeyKKFHYOZMCGRUER-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.09
Rot. Bonds6

About N-(3,4-difluorophenyl)-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyridine-3-sulfonamide

N-(3,4-difluorophenyl)-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyridine-3-sulfonamide (PubChem CID 133382878) has the molecular formula C19H20F2N6O2S and a molecular weight of 434.47 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyridine-3-sulfonamide
PubChem CID133382878
Molecular FormulaC19H20F2N6O2S
Molecular Weight434.47 g/mol
Exact Mass434.13
IUPAC NameN-(3,4-difluorophenyl)-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyridine-3-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(F)c1)c1ccc(NCc2nnc3n2CCCCC3)nc1
InChIInChI=1S/C19H20F2N6O2S/c20-15-7-5-13(10-16(15)21)26-30(28,29)14-6-8-17(22-11-14)23-12-19-25-24-18-4-2-1-3-9-27(18)19/h5-8,10-11,26H,1-4,9,12H2,(H,22,23)
InChIKeyKKFHYOZMCGRUER-UHFFFAOYSA-N
XLogP3.09
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(3,4-difluorophenyl)-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyridine-3-sulfonamide with MolForge

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Related Compounds

N-(3,4-difluorophenyl)-6-[(2-hydroxy-2-methylpropyl)amino]pyridine-3-sulfonamide
CID 133355153
N-(3,4-difluorophenyl)-6-(3-hydroxypropylamino)pyridine-3-sulfonamide
CID 133338926
5-(difluoromethoxy)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-2-amine
CID 133424320
5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylsulfamoyl)-2-fluorobenzoic acid
CID 45336204
6-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-N-(3,4-difluorophenyl)pyridine-3-sulfonamide
CID 133454088
N-(3,4-difluorophenyl)-6-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridine-3-sulfonamide
CID 133496593
N-(3,4-difluorophenyl)-6-[2-(3,6-dihydro-2H-pyran-4-yl)ethylamino]pyridine-3-sulfonamide
CID 133390354
6-tert-butylsulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-3-amine
CID 133382902
N-(3,4-difluorophenyl)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]pyridine-3-sulfonamide
CID 133338957
N-(3,4-difluorophenyl)-6-[(2-hydroxy-2-phenylpropyl)amino]pyridine-3-sulfonamide
CID 133345839
N-(3,4-difluorophenyl)-6-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]pyridine-3-sulfonamide
CID 133480767
N-(3,4-difluorophenyl)-6-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]pyridine-3-sulfonamide
CID 133445569

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyridine-3-sulfonamide?
The IUPAC name of N-(3,4-difluorophenyl)-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyridine-3-sulfonamide (CID 133382878) is N-(3,4-difluorophenyl)-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyridine-3-sulfonamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyridine-3-sulfonamide?
The canonical SMILES for N-(3,4-difluorophenyl)-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyridine-3-sulfonamide is O=S(=O)(Nc1ccc(F)c(F)c1)c1ccc(NCc2nnc3n2CCCCC3)nc1.
What is the InChIKey of N-(3,4-difluorophenyl)-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyridine-3-sulfonamide?
The InChIKey is KKFHYOZMCGRUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N6O2S/c20-15-7-5-13(10-16(15)21)26-30(28,29)14-6-8-17(22-11-14)23-12-19-25-24-18-4-2-1-3-9-27(18)19/h5-8,10-11,26H,1-4,9,12H2,(H,22,23).
What are the key properties of N-(3,4-difluorophenyl)-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyridine-3-sulfonamide?
N-(3,4-difluorophenyl)-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyridine-3-sulfonamide has a molecular weight of 434.47 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyridine-3-sulfonamide is sourced from PubChem (CID 133382878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).