butylcarbamoyl 2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethanesulfonate

C20H24F3N5O4S — CID 25005440

IUPACbutylcarbamoyl 2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethanesulfonate
SMILESCCCCNC(=O)OS(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21
InChIInChI=1S/C20H24F3N5O4S/c1-4-5-8-24-19(29)32-33(30,31)10-7-16-13(2)26-27(3)18(16)28-9-6-14-11-15(20(21,22)23)12-25-17(14)28/h6,9,11-12H,4-5,7-8,10H2,1-3H3,(H,24,29)
InChIKeyGVBXNQALEHVZLW-UHFFFAOYSA-N
MW487.50 g/mol
LogP3.48
Rot. Bonds8

About butylcarbamoyl 2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethanesulfonate

butylcarbamoyl 2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethanesulfonate (PubChem CID 25005440) has the molecular formula C20H24F3N5O4S and a molecular weight of 487.50 g/mol. Its IUPAC name is butylcarbamoyl 2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethanesulfonate.

Molecular Properties

Compound Namebutylcarbamoyl 2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethanesulfonate
PubChem CID25005440
Molecular FormulaC20H24F3N5O4S
Molecular Weight487.50 g/mol
Exact Mass487.15
IUPAC Namebutylcarbamoyl 2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethanesulfonate
SMILESCCCCNC(=O)OS(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21
InChIInChI=1S/C20H24F3N5O4S/c1-4-5-8-24-19(29)32-33(30,31)10-7-16-13(2)26-27(3)18(16)28-9-6-14-11-15(20(21,22)23)12-25-17(14)28/h6,9,11-12H,4-5,7-8,10H2,1-3H3,(H,24,29)
InChIKeyGVBXNQALEHVZLW-UHFFFAOYSA-N
XLogP3.48
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butylcarbamoyl 2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethanesulfonate?
The IUPAC name of butylcarbamoyl 2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethanesulfonate (CID 25005440) is butylcarbamoyl 2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethanesulfonate.
What is the SMILES notation for butylcarbamoyl 2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethanesulfonate?
The canonical SMILES for butylcarbamoyl 2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethanesulfonate is CCCCNC(=O)OS(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21.
What is the InChIKey of butylcarbamoyl 2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethanesulfonate?
The InChIKey is GVBXNQALEHVZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O4S/c1-4-5-8-24-19(29)32-33(30,31)10-7-16-13(2)26-27(3)18(16)28-9-6-14-11-15(20(21,22)23)12-25-17(14)28/h6,9,11-12H,4-5,7-8,10H2,1-3H3,(H,24,29).
What are the key properties of butylcarbamoyl 2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethanesulfonate?
butylcarbamoyl 2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethanesulfonate has a molecular weight of 487.50 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butylcarbamoyl 2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethanesulfonate is sourced from PubChem (CID 25005440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).