3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C28H28FN5O3 — CID 129228809

IUPAC3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2cc3c(o2)CCCC3)nc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C28H28FN5O3/c29-17-10-18-19(13-31-26(18)30-12-17)27-32-20(22-9-16-3-1-2-4-21(16)37-22)11-23(34-27)33-25-15-7-5-14(6-8-15)24(25)28(35)36/h9-15,24-25H,1-8H2,(H,30,31)(H,35,36)(H,32,33,34)
InChIKeyCWESJCUHNCHWIW-UHFFFAOYSA-N
MW501.56 g/mol
LogP5.60
Rot. Bonds5

About 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 129228809) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID129228809
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Name3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2cc3c(o2)CCCC3)nc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C28H28FN5O3/c29-17-10-18-19(13-31-26(18)30-12-17)27-32-20(22-9-16-3-1-2-4-21(16)37-22)11-23(34-27)33-25-15-7-5-14(6-8-15)24(25)28(35)36/h9-15,24-25H,1-8H2,(H,30,31)(H,35,36)(H,32,33,34)
InChIKeyCWESJCUHNCHWIW-UHFFFAOYSA-N
XLogP5.60
TPSA116.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 129228809) is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2cc3c(o2)CCCC3)nc(-c2c[nH]c3ncc(F)cc23)n1.
What is the InChIKey of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is CWESJCUHNCHWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3/c29-17-10-18-19(13-31-26(18)30-12-17)27-32-20(22-9-16-3-1-2-4-21(16)37-22)11-23(34-27)33-25-15-7-5-14(6-8-15)24(25)28(35)36/h9-15,24-25H,1-8H2,(H,30,31)(H,35,36)(H,32,33,34).
What are the key properties of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 501.56 g/mol, XLogP of 5.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 129228809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).