7-chloro-2-(4-fluorophenyl)-5-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine

C20H22ClFN6O2S — CID 163275235

IUPAC7-chloro-2-(4-fluorophenyl)-5-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCc1cc(Cl)n2nc(-c3ccc(F)cc3)nc(N3CC4(CC(N(C)S(N)(=O)=O)C4)C3)c12
InChIInChI=1S/C20H22ClFN6O2S/c1-12-7-16(21)28-17(12)19(24-18(25-28)13-3-5-14(22)6-4-13)27-10-20(11-27)8-15(9-20)26(2)31(23,29)30/h3-7,15H,8-11H2,1-2H3,(H2,23,29,30)
InChIKeyNZXZCRZEUPYCRX-UHFFFAOYSA-N
MW464.95 g/mol
LogP2.60
Rot. Bonds4

About 7-chloro-2-(4-fluorophenyl)-5-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine

7-chloro-2-(4-fluorophenyl)-5-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 163275235) has the molecular formula C20H22ClFN6O2S and a molecular weight of 464.95 g/mol. Its IUPAC name is 7-chloro-2-(4-fluorophenyl)-5-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name7-chloro-2-(4-fluorophenyl)-5-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
PubChem CID163275235
Molecular FormulaC20H22ClFN6O2S
Molecular Weight464.95 g/mol
Exact Mass464.12
IUPAC Name7-chloro-2-(4-fluorophenyl)-5-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCc1cc(Cl)n2nc(-c3ccc(F)cc3)nc(N3CC4(CC(N(C)S(N)(=O)=O)C4)C3)c12
InChIInChI=1S/C20H22ClFN6O2S/c1-12-7-16(21)28-17(12)19(24-18(25-28)13-3-5-14(22)6-4-13)27-10-20(11-27)8-15(9-20)26(2)31(23,29)30/h3-7,15H,8-11H2,1-2H3,(H2,23,29,30)
InChIKeyNZXZCRZEUPYCRX-UHFFFAOYSA-N
XLogP2.60
TPSA96.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-chloro-2-(4-fluorophenyl)-5-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(4-fluorophenyl)-5-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 7-chloro-2-(4-fluorophenyl)-5-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine (CID 163275235) is 7-chloro-2-(4-fluorophenyl)-5-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 7-chloro-2-(4-fluorophenyl)-5-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 7-chloro-2-(4-fluorophenyl)-5-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine is Cc1cc(Cl)n2nc(-c3ccc(F)cc3)nc(N3CC4(CC(N(C)S(N)(=O)=O)C4)C3)c12.
What is the InChIKey of 7-chloro-2-(4-fluorophenyl)-5-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is NZXZCRZEUPYCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN6O2S/c1-12-7-16(21)28-17(12)19(24-18(25-28)13-3-5-14(22)6-4-13)27-10-20(11-27)8-15(9-20)26(2)31(23,29)30/h3-7,15H,8-11H2,1-2H3,(H2,23,29,30).
What are the key properties of 7-chloro-2-(4-fluorophenyl)-5-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine?
7-chloro-2-(4-fluorophenyl)-5-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 464.95 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(4-fluorophenyl)-5-methyl-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 163275235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).