6-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

C26H23F2N5O4S — CID 90391945

IUPAC6-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CC5CC(C(=O)O)C4C5)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C26H23F2N5O4S/c1-13-2-4-16(5-3-13)38(36,37)33-12-20(18-9-15(27)10-30-25(18)33)23-29-11-21(28)24(32-23)31-22-8-14-6-17(22)19(7-14)26(34)35/h2-5,9-12,14,17,19,22H,6-8H2,1H3,(H,34,35)(H,29,31,32)
InChIKeyJPIWEFBLAJPLIT-UHFFFAOYSA-N
MW539.56 g/mol
LogP4.23
Rot. Bonds6

About 6-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

6-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 90391945) has the molecular formula C26H23F2N5O4S and a molecular weight of 539.56 g/mol. Its IUPAC name is 6-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID90391945
Molecular FormulaC26H23F2N5O4S
Molecular Weight539.56 g/mol
Exact Mass539.14
IUPAC Name6-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CC5CC(C(=O)O)C4C5)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C26H23F2N5O4S/c1-13-2-4-16(5-3-13)38(36,37)33-12-20(18-9-15(27)10-30-25(18)33)23-29-11-21(28)24(32-23)31-22-8-14-6-17(22)19(7-14)26(34)35/h2-5,9-12,14,17,19,22H,6-8H2,1H3,(H,34,35)(H,29,31,32)
InChIKeyJPIWEFBLAJPLIT-UHFFFAOYSA-N
XLogP4.23
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 6-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 90391945) is 6-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 6-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CC5CC(C(=O)O)C4C5)n3)c3cc(F)cnc32)cc1.
What is the InChIKey of 6-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is JPIWEFBLAJPLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O4S/c1-13-2-4-16(5-3-13)38(36,37)33-12-20(18-9-15(27)10-30-25(18)33)23-29-11-21(28)24(32-23)31-22-8-14-6-17(22)19(7-14)26(34)35/h2-5,9-12,14,17,19,22H,6-8H2,1H3,(H,34,35)(H,29,31,32).
What are the key properties of 6-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
6-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 539.56 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 90391945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).