tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate

C28H28ClFN4O6S — CID 118433663

IUPACtert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C[C@@H](c3nn4ccc(Cl)c4c(=O)n3-c3cccc(F)c3)N(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C28H28ClFN4O6S/c1-17-8-10-21(11-9-17)41(37,38)40-20-15-23(32(16-20)27(36)39-28(2,3)4)25-31-33-13-12-22(29)24(33)26(35)34(25)19-7-5-6-18(30)14-19/h5-14,20,23H,15-16H2,1-4H3/t20-,23+/m1/s1
InChIKeyGLSZUECCWJJIKZ-OFNKIYASSA-N
MW603.07 g/mol
LogP5.04
Rot. Bonds5

About tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate (PubChem CID 118433663) has the molecular formula C28H28ClFN4O6S and a molecular weight of 603.07 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
PubChem CID118433663
Molecular FormulaC28H28ClFN4O6S
Molecular Weight603.07 g/mol
Exact Mass602.14
IUPAC Nametert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C[C@@H](c3nn4ccc(Cl)c4c(=O)n3-c3cccc(F)c3)N(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C28H28ClFN4O6S/c1-17-8-10-21(11-9-17)41(37,38)40-20-15-23(32(16-20)27(36)39-28(2,3)4)25-31-33-13-12-22(29)24(33)26(35)34(25)19-7-5-6-18(30)14-19/h5-14,20,23H,15-16H2,1-4H3/t20-,23+/m1/s1
InChIKeyGLSZUECCWJJIKZ-OFNKIYASSA-N
XLogP5.04
TPSA112.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.07
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate (CID 118433663) is tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H](c3nn4ccc(Cl)c4c(=O)n3-c3cccc(F)c3)N(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is GLSZUECCWJJIKZ-OFNKIYASSA-N. The full InChI is InChI=1S/C28H28ClFN4O6S/c1-17-8-10-21(11-9-17)41(37,38)40-20-15-23(32(16-20)27(36)39-28(2,3)4)25-31-33-13-12-22(29)24(33)26(35)34(25)19-7-5-6-18(30)14-19/h5-14,20,23H,15-16H2,1-4H3/t20-,23+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 603.07 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 118433663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).