4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine

C28H25FN4O4S2 — CID 90398755

IUPAC4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine
SMILESCOc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnc(N4CCOCC4)s3)cc12
InChIInChI=1S/C28H25FN4O4S2/c1-18-6-8-20(9-7-18)39(34,35)33-17-23(21-4-3-5-24(29)26(21)36-2)22-14-19(15-30-27(22)33)25-16-31-28(38-25)32-10-12-37-13-11-32/h3-9,14-17H,10-13H2,1-2H3
InChIKeyRPDZWPWCWNHILB-UHFFFAOYSA-N
MW564.66 g/mol
LogP5.36
Rot. Bonds6

About 4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine

4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine (PubChem CID 90398755) has the molecular formula C28H25FN4O4S2 and a molecular weight of 564.66 g/mol. Its IUPAC name is 4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine
PubChem CID90398755
Molecular FormulaC28H25FN4O4S2
Molecular Weight564.66 g/mol
Exact Mass564.13
IUPAC Name4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine
SMILESCOc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnc(N4CCOCC4)s3)cc12
InChIInChI=1S/C28H25FN4O4S2/c1-18-6-8-20(9-7-18)39(34,35)33-17-23(21-4-3-5-24(29)26(21)36-2)22-14-19(15-30-27(22)33)25-16-31-28(38-25)32-10-12-37-13-11-32/h3-9,14-17H,10-13H2,1-2H3
InChIKeyRPDZWPWCWNHILB-UHFFFAOYSA-N
XLogP5.36
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?
The IUPAC name of 4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine (CID 90398755) is 4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine.
What is the SMILES notation for 4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?
The canonical SMILES for 4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine is COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnc(N4CCOCC4)s3)cc12.
What is the InChIKey of 4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?
The InChIKey is RPDZWPWCWNHILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O4S2/c1-18-6-8-20(9-7-18)39(34,35)33-17-23(21-4-3-5-24(29)26(21)36-2)22-14-19(15-30-27(22)33)25-16-31-28(38-25)32-10-12-37-13-11-32/h3-9,14-17H,10-13H2,1-2H3.
What are the key properties of 4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?
4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine has a molecular weight of 564.66 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine is sourced from PubChem (CID 90398755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).