tert-butyl N-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-(2,2,2-trifluoroethyl)sulfamoyl]carbamate

C20H26ClF3N6O4S — CID 164757962

IUPACtert-butyl N-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-(2,2,2-trifluoroethyl)sulfamoyl]carbamate
SMILESCc1cc(Cl)n2ncnc(N3CC4(CC(N(CC(F)(F)F)S(=O)(=O)NC(=O)OC(C)(C)C)C4)C3)c12
InChIInChI=1S/C20H26ClF3N6O4S/c1-12-5-14(21)30-15(12)16(25-11-26-30)28-8-19(9-28)6-13(7-19)29(10-20(22,23)24)35(32,33)27-17(31)34-18(2,3)4/h5,11,13H,6-10H2,1-4H3,(H,27,31)
InChIKeyVBDVYWPUUKGJNX-UHFFFAOYSA-N
MW538.98 g/mol
LogP3.29
Rot. Bonds5

About tert-butyl N-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-(2,2,2-trifluoroethyl)sulfamoyl]carbamate

tert-butyl N-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-(2,2,2-trifluoroethyl)sulfamoyl]carbamate (PubChem CID 164757962) has the molecular formula C20H26ClF3N6O4S and a molecular weight of 538.98 g/mol. Its IUPAC name is tert-butyl N-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-(2,2,2-trifluoroethyl)sulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-(2,2,2-trifluoroethyl)sulfamoyl]carbamate
PubChem CID164757962
Molecular FormulaC20H26ClF3N6O4S
Molecular Weight538.98 g/mol
Exact Mass538.14
IUPAC Nametert-butyl N-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-(2,2,2-trifluoroethyl)sulfamoyl]carbamate
SMILESCc1cc(Cl)n2ncnc(N3CC4(CC(N(CC(F)(F)F)S(=O)(=O)NC(=O)OC(C)(C)C)C4)C3)c12
InChIInChI=1S/C20H26ClF3N6O4S/c1-12-5-14(21)30-15(12)16(25-11-26-30)28-8-19(9-28)6-13(7-19)29(10-20(22,23)24)35(32,33)27-17(31)34-18(2,3)4/h5,11,13H,6-10H2,1-4H3,(H,27,31)
InChIKeyVBDVYWPUUKGJNX-UHFFFAOYSA-N
XLogP3.29
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.98
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-(2,2,2-trifluoroethyl)sulfamoyl]carbamate with MolForge

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Related Compounds

7-chloro-4-[6-[2-cyclopropylethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine
CID 164757963
3-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-sulfamoylamino]-N-(2,2-difluoroethyl)propanamide
CID 164758092
3-[aminosulfanyl-[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]amino]-2,2-difluoropropan-1-ol
CID 163274742
7-chloro-5-methyl-4-[6-[(4-methylphenyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
CID 164981678
7-chloro-4-[4-[2,2-difluoropropyl(sulfamoyl)amino]piperidin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine
CID 163275001
7-chloro-5-methyl-4-[6-[propylamino(sulfinato)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
CID 169226276
S-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]thiohydroxylamine
CID 163274693
7-chloro-5-methyl-4-[6-(sulfamoylamino)-2-azaspiro[3.4]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
CID 164758218
tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl-(3,3,3-trifluoropropyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163275338
6-chloro-5-methoxy-4-[6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
CID 164758227
tert-butyl N-[2-chloroethyl(methyl)sulfamoyl]carbamate
CID 15473616
S-[[2-(7-chloro-5-methyl-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine
CID 163274737

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-(2,2,2-trifluoroethyl)sulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-(2,2,2-trifluoroethyl)sulfamoyl]carbamate (CID 164757962) is tert-butyl N-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-(2,2,2-trifluoroethyl)sulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-(2,2,2-trifluoroethyl)sulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-(2,2,2-trifluoroethyl)sulfamoyl]carbamate is Cc1cc(Cl)n2ncnc(N3CC4(CC(N(CC(F)(F)F)S(=O)(=O)NC(=O)OC(C)(C)C)C4)C3)c12.
What is the InChIKey of tert-butyl N-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-(2,2,2-trifluoroethyl)sulfamoyl]carbamate?
The InChIKey is VBDVYWPUUKGJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClF3N6O4S/c1-12-5-14(21)30-15(12)16(25-11-26-30)28-8-19(9-28)6-13(7-19)29(10-20(22,23)24)35(32,33)27-17(31)34-18(2,3)4/h5,11,13H,6-10H2,1-4H3,(H,27,31).
What are the key properties of tert-butyl N-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-(2,2,2-trifluoroethyl)sulfamoyl]carbamate?
tert-butyl N-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-(2,2,2-trifluoroethyl)sulfamoyl]carbamate has a molecular weight of 538.98 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-(2,2,2-trifluoroethyl)sulfamoyl]carbamate is sourced from PubChem (CID 164757962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).