1-butyl-3-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]urea

C20H25F3N6O3S — CID 25005802

IUPAC1-butyl-3-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]urea
SMILESCCCCNC(=O)NS(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21
InChIInChI=1S/C20H25F3N6O3S/c1-4-5-8-24-19(30)27-33(31,32)10-7-16-13(2)26-28(3)18(16)29-9-6-14-11-15(20(21,22)23)12-25-17(14)29/h6,9,11-12H,4-5,7-8,10H2,1-3H3,(H2,24,27,30)
InChIKeyNTQMBVLYFMQJSJ-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.06
Rot. Bonds8

About 1-butyl-3-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]urea

1-butyl-3-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]urea (PubChem CID 25005802) has the molecular formula C20H25F3N6O3S and a molecular weight of 486.52 g/mol. Its IUPAC name is 1-butyl-3-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]urea.

Molecular Properties

Compound Name1-butyl-3-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]urea
PubChem CID25005802
Molecular FormulaC20H25F3N6O3S
Molecular Weight486.52 g/mol
Exact Mass486.17
IUPAC Name1-butyl-3-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]urea
SMILESCCCCNC(=O)NS(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21
InChIInChI=1S/C20H25F3N6O3S/c1-4-5-8-24-19(30)27-33(31,32)10-7-16-13(2)26-28(3)18(16)29-9-6-14-11-15(20(21,22)23)12-25-17(14)29/h6,9,11-12H,4-5,7-8,10H2,1-3H3,(H2,24,27,30)
InChIKeyNTQMBVLYFMQJSJ-UHFFFAOYSA-N
XLogP3.06
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.06
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 1-butyl-3-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]urea?
The IUPAC name of 1-butyl-3-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]urea (CID 25005802) is 1-butyl-3-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]urea.
What is the SMILES notation for 1-butyl-3-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]urea?
The canonical SMILES for 1-butyl-3-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]urea is CCCCNC(=O)NS(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21.
What is the InChIKey of 1-butyl-3-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]urea?
The InChIKey is NTQMBVLYFMQJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O3S/c1-4-5-8-24-19(30)27-33(31,32)10-7-16-13(2)26-28(3)18(16)29-9-6-14-11-15(20(21,22)23)12-25-17(14)29/h6,9,11-12H,4-5,7-8,10H2,1-3H3,(H2,24,27,30).
What are the key properties of 1-butyl-3-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]urea?
1-butyl-3-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]urea has a molecular weight of 486.52 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]urea is sourced from PubChem (CID 25005802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).