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

C19H22ClF3N6O3S — CID 66859220

IUPAC1-butyl-3-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]urea
SMILESCCCCNC(=O)NS(=O)(=O)CCc1c(C(F)(F)F)nn(C)c1-n1ccc2cc(Cl)cnc21
InChIInChI=1S/C19H22ClF3N6O3S/c1-3-4-7-24-18(30)27-33(31,32)9-6-14-15(19(21,22)23)26-28(2)17(14)29-8-5-12-10-13(20)11-25-16(12)29/h5,8,10-11H,3-4,6-7,9H2,1-2H3,(H2,24,27,30)
InChIKeyGXVBMEXJXNMZGO-UHFFFAOYSA-N
MW506.94 g/mol
LogP3.40
Rot. Bonds8

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

1-butyl-3-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]urea (PubChem CID 66859220) has the molecular formula C19H22ClF3N6O3S and a molecular weight of 506.94 g/mol. Its IUPAC name is 1-butyl-3-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]urea.

Molecular Properties

Compound Name1-butyl-3-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]urea
PubChem CID66859220
Molecular FormulaC19H22ClF3N6O3S
Molecular Weight506.94 g/mol
Exact Mass506.11
IUPAC Name1-butyl-3-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]urea
SMILESCCCCNC(=O)NS(=O)(=O)CCc1c(C(F)(F)F)nn(C)c1-n1ccc2cc(Cl)cnc21
InChIInChI=1S/C19H22ClF3N6O3S/c1-3-4-7-24-18(30)27-33(31,32)9-6-14-15(19(21,22)23)26-28(2)17(14)29-8-5-12-10-13(20)11-25-16(12)29/h5,8,10-11H,3-4,6-7,9H2,1-2H3,(H2,24,27,30)
InChIKeyGXVBMEXJXNMZGO-UHFFFAOYSA-N
XLogP3.40
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.94
LogP ≤ 53.40
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-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]urea?
The IUPAC name of 1-butyl-3-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]urea (CID 66859220) is 1-butyl-3-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]urea.
What is the SMILES notation for 1-butyl-3-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]urea?
The canonical SMILES for 1-butyl-3-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]urea is CCCCNC(=O)NS(=O)(=O)CCc1c(C(F)(F)F)nn(C)c1-n1ccc2cc(Cl)cnc21.
What is the InChIKey of 1-butyl-3-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]urea?
The InChIKey is GXVBMEXJXNMZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N6O3S/c1-3-4-7-24-18(30)27-33(31,32)9-6-14-15(19(21,22)23)26-28(2)17(14)29-8-5-12-10-13(20)11-25-16(12)29/h5,8,10-11H,3-4,6-7,9H2,1-2H3,(H2,24,27,30).
What are the key properties of 1-butyl-3-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]urea?
1-butyl-3-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]urea has a molecular weight of 506.94 g/mol, XLogP of 3.40, 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-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]urea is sourced from PubChem (CID 66859220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).