ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]butanoate

C24H22BrF3N4O4S — CID 151171728

IUPACethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)c(C(F)(F)F)n1
InChIInChI=1S/C24H22BrF3N4O4S/c1-3-36-21(33)5-4-10-31-13-20(22(30-31)24(26,27)28)19-14-32(23-18(19)11-16(25)12-29-23)37(34,35)17-8-6-15(2)7-9-17/h6-9,11-14H,3-5,10H2,1-2H3
InChIKeyNCKOQNPGRLXFGJ-UHFFFAOYSA-N
MW599.43 g/mol
LogP5.57
Rot. Bonds8

About ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]butanoate

ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]butanoate (PubChem CID 151171728) has the molecular formula C24H22BrF3N4O4S and a molecular weight of 599.43 g/mol. Its IUPAC name is ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]butanoate
PubChem CID151171728
Molecular FormulaC24H22BrF3N4O4S
Molecular Weight599.43 g/mol
Exact Mass598.05
IUPAC Nameethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)c(C(F)(F)F)n1
InChIInChI=1S/C24H22BrF3N4O4S/c1-3-36-21(33)5-4-10-31-13-20(22(30-31)24(26,27)28)19-14-32(23-18(19)11-16(25)12-29-23)37(34,35)17-8-6-15(2)7-9-17/h6-9,11-14H,3-5,10H2,1-2H3
InChIKeyNCKOQNPGRLXFGJ-UHFFFAOYSA-N
XLogP5.57
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.43
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]butanoate (CID 151171728) is ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]butanoate is CCOC(=O)CCCn1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)c(C(F)(F)F)n1.
What is the InChIKey of ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]butanoate?
The InChIKey is NCKOQNPGRLXFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF3N4O4S/c1-3-36-21(33)5-4-10-31-13-20(22(30-31)24(26,27)28)19-14-32(23-18(19)11-16(25)12-29-23)37(34,35)17-8-6-15(2)7-9-17/h6-9,11-14H,3-5,10H2,1-2H3.
What are the key properties of ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]butanoate?
ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]butanoate has a molecular weight of 599.43 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]butanoate is sourced from PubChem (CID 151171728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).