butylsulfamoyl-[3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]propyl]carbamic acid

C21H27F3N6O4S — CID 66859458

IUPACbutylsulfamoyl-[3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]propyl]carbamic acid
SMILESCCCCNS(=O)(=O)N(CCCc1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21)C(=O)O
InChIInChI=1S/C21H27F3N6O4S/c1-4-5-9-26-35(33,34)30(20(31)32)10-6-7-17-14(2)27-28(3)19(17)29-11-8-15-12-16(21(22,23)24)13-25-18(15)29/h8,11-13,26H,4-7,9-10H2,1-3H3,(H,31,32)
InChIKeyXNDNLTLMLODKJU-UHFFFAOYSA-N
MW516.55 g/mol
LogP3.63
Rot. Bonds10

About butylsulfamoyl-[3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]propyl]carbamic acid

butylsulfamoyl-[3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]propyl]carbamic acid (PubChem CID 66859458) has the molecular formula C21H27F3N6O4S and a molecular weight of 516.55 g/mol. Its IUPAC name is butylsulfamoyl-[3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]propyl]carbamic acid.

Molecular Properties

Compound Namebutylsulfamoyl-[3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]propyl]carbamic acid
PubChem CID66859458
Molecular FormulaC21H27F3N6O4S
Molecular Weight516.55 g/mol
Exact Mass516.18
IUPAC Namebutylsulfamoyl-[3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]propyl]carbamic acid
SMILESCCCCNS(=O)(=O)N(CCCc1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21)C(=O)O
InChIInChI=1S/C21H27F3N6O4S/c1-4-5-9-26-35(33,34)30(20(31)32)10-6-7-17-14(2)27-28(3)19(17)29-11-8-15-12-16(21(22,23)24)13-25-18(15)29/h8,11-13,26H,4-7,9-10H2,1-3H3,(H,31,32)
InChIKeyXNDNLTLMLODKJU-UHFFFAOYSA-N
XLogP3.63
TPSA122.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butylsulfamoyl-[3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]propyl]carbamic acid?
The IUPAC name of butylsulfamoyl-[3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]propyl]carbamic acid (CID 66859458) is butylsulfamoyl-[3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]propyl]carbamic acid.
What is the SMILES notation for butylsulfamoyl-[3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]propyl]carbamic acid?
The canonical SMILES for butylsulfamoyl-[3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]propyl]carbamic acid is CCCCNS(=O)(=O)N(CCCc1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21)C(=O)O.
What is the InChIKey of butylsulfamoyl-[3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]propyl]carbamic acid?
The InChIKey is XNDNLTLMLODKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O4S/c1-4-5-9-26-35(33,34)30(20(31)32)10-6-7-17-14(2)27-28(3)19(17)29-11-8-15-12-16(21(22,23)24)13-25-18(15)29/h8,11-13,26H,4-7,9-10H2,1-3H3,(H,31,32).
What are the key properties of butylsulfamoyl-[3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]propyl]carbamic acid?
butylsulfamoyl-[3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]propyl]carbamic acid has a molecular weight of 516.55 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butylsulfamoyl-[3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]propyl]carbamic acid is sourced from PubChem (CID 66859458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).