tert-butyl 2-(5-ethylsulfonyl-1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate

C19H19F3IN3O4S — CID 142745554

IUPACtert-butyl 2-(5-ethylsulfonyl-1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCCS(=O)(=O)C1=CI=CN=C1c1cc2ncc(C(F)(F)F)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C19H19F3IN3O4S/c1-5-31(28,29)15-8-23-10-25-16(15)14-7-12-13(6-11(9-24-12)19(20,21)22)26(14)17(27)30-18(2,3)4/h6-10H,5H2,1-4H3
InChIKeyFMORXNVRMKEOHU-UHFFFAOYSA-N
MW569.34 g/mol
LogP4.65
Rot. Bonds3

About tert-butyl 2-(5-ethylsulfonyl-1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 2-(5-ethylsulfonyl-1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 142745554) has the molecular formula C19H19F3IN3O4S and a molecular weight of 569.34 g/mol. Its IUPAC name is tert-butyl 2-(5-ethylsulfonyl-1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-ethylsulfonyl-1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID142745554
Molecular FormulaC19H19F3IN3O4S
Molecular Weight569.34 g/mol
Exact Mass569.01
IUPAC Nametert-butyl 2-(5-ethylsulfonyl-1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCCS(=O)(=O)C1=CI=CN=C1c1cc2ncc(C(F)(F)F)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C19H19F3IN3O4S/c1-5-31(28,29)15-8-23-10-25-16(15)14-7-12-13(6-11(9-24-12)19(20,21)22)26(14)17(27)30-18(2,3)4/h6-10H,5H2,1-4H3
InChIKeyFMORXNVRMKEOHU-UHFFFAOYSA-N
XLogP4.65
TPSA90.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.34
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 5-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-ethylsulfonyl-1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-ethylsulfonyl-1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate (CID 142745554) is tert-butyl 2-(5-ethylsulfonyl-1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-ethylsulfonyl-1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-ethylsulfonyl-1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate is CCS(=O)(=O)C1=CI=CN=C1c1cc2ncc(C(F)(F)F)cc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(5-ethylsulfonyl-1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is FMORXNVRMKEOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3IN3O4S/c1-5-31(28,29)15-8-23-10-25-16(15)14-7-12-13(6-11(9-24-12)19(20,21)22)26(14)17(27)30-18(2,3)4/h6-10H,5H2,1-4H3.
What are the key properties of tert-butyl 2-(5-ethylsulfonyl-1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 2-(5-ethylsulfonyl-1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 569.34 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-ethylsulfonyl-1λ3-ioda-3-azacyclohexa-1,3,5-trien-4-yl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 142745554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).