carbanide;N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;tungsten

About carbanide;N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;tungsten

carbanide;N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;tungsten (PubChem CID 158074292) has the molecular formula C21H25N8O3SW- and a molecular weight of 653.39 g/mol. Its IUPAC name is carbanide;N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;tungsten.

Molecular Properties

Compound Name	carbanide;N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;tungsten
PubChem CID	158074292
Molecular Formula	C21H25N8O3SW-
Molecular Weight	653.39 g/mol
Exact Mass	653.13
IUPAC Name	carbanide;N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;tungsten
SMILES	CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3cccc4nc(NC(=O)C5CC5)nn34)cn2)C1.[CH3-].[W]
InChI	InChI=1S/C20H22N8O3S.CH3.W/c1-2-32(30,31)26-12-20(13-26,8-9-21)27-11-15(10-22-27)16-4-3-5-17-23-19(25-28(16)17)24-18(29)14-6-7-14;;/h3-5,10-11,14H,2,6-8,12-13H2,1H3,(H,24,25,29);1H3;/q;-1;
InChIKey	WUHCDHIBOQHCFY-UHFFFAOYSA-N
XLogP	1.66
TPSA	138.28 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.39
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of carbanide;N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;tungsten?

The IUPAC name of carbanide;N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;tungsten (CID 158074292) is carbanide;N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;tungsten.

What is the SMILES notation for carbanide;N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;tungsten?

The canonical SMILES for carbanide;N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;tungsten is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3cccc4nc(NC(=O)C5CC5)nn34)cn2)C1.[CH3-].[W].

What is the InChIKey of carbanide;N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;tungsten?

The InChIKey is WUHCDHIBOQHCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O3S.CH3.W/c1-2-32(30,31)26-12-20(13-26,8-9-21)27-11-15(10-22-27)16-4-3-5-17-23-19(25-28(16)17)24-18(29)14-6-7-14;;/h3-5,10-11,14H,2,6-8,12-13H2,1H3,(H,24,25,29);1H3;/q;-1;.

What are the key properties of carbanide;N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;tungsten?

carbanide;N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;tungsten has a molecular weight of 653.39 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;tungsten is sourced from PubChem (CID 158074292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).