methyl 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-2-fluorobenzoate

C26H22F2N2O4S — CID 67228635

IUPACmethyl 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C(=CC(C)C)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1F
InChIInChI=1S/C26H22F2N2O4S/c1-16(2)11-22(17-9-10-21(23(28)13-17)26(31)34-3)24-14-18-12-19(27)15-29-25(18)30(24)35(32,33)20-7-5-4-6-8-20/h4-16H,1-3H3
InChIKeyZGLYMPJJUCCLHJ-UHFFFAOYSA-N
MW496.54 g/mol
LogP5.43
Rot. Bonds6

About methyl 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-2-fluorobenzoate

methyl 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-2-fluorobenzoate (PubChem CID 67228635) has the molecular formula C26H22F2N2O4S and a molecular weight of 496.54 g/mol. Its IUPAC name is methyl 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-2-fluorobenzoate
PubChem CID67228635
Molecular FormulaC26H22F2N2O4S
Molecular Weight496.54 g/mol
Exact Mass496.13
IUPAC Namemethyl 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C(=CC(C)C)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1F
InChIInChI=1S/C26H22F2N2O4S/c1-16(2)11-22(17-9-10-21(23(28)13-17)26(31)34-3)24-14-18-12-19(27)15-29-25(18)30(24)35(32,33)20-7-5-4-6-8-20/h4-16H,1-3H3
InChIKeyZGLYMPJJUCCLHJ-UHFFFAOYSA-N
XLogP5.43
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-2-fluorobenzoate (CID 67228635) is methyl 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-2-fluorobenzoate is COC(=O)c1ccc(C(=CC(C)C)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1F.
What is the InChIKey of methyl 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-2-fluorobenzoate?
The InChIKey is ZGLYMPJJUCCLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O4S/c1-16(2)11-22(17-9-10-21(23(28)13-17)26(31)34-3)24-14-18-12-19(27)15-29-25(18)30(24)35(32,33)20-7-5-4-6-8-20/h4-16H,1-3H3.
What are the key properties of methyl 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-2-fluorobenzoate?
methyl 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-2-fluorobenzoate has a molecular weight of 496.54 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-2-fluorobenzoate is sourced from PubChem (CID 67228635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).