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

C32H25F2N5O3 — CID 129228675

IUPAC3-[[6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2cccc3c2oc2ccccc23)c1F
InChIInChI=1S/C32H25F2N5O3/c33-17-12-21-22(14-36-29(21)35-13-17)30-38-27(20-6-3-5-19-18-4-1-2-7-23(18)42-28(19)20)25(34)31(39-30)37-26-16-10-8-15(9-11-16)24(26)32(40)41/h1-7,12-16,24,26H,8-11H2,(H,35,36)(H,40,41)(H,37,38,39)
InChIKeyJBLVRDIPCRECKC-UHFFFAOYSA-N
MW565.58 g/mol
LogP7.17
Rot. Bonds5

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

3-[[6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 129228675) has the molecular formula C32H25F2N5O3 and a molecular weight of 565.58 g/mol. Its IUPAC name is 3-[[6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID129228675
Molecular FormulaC32H25F2N5O3
Molecular Weight565.58 g/mol
Exact Mass565.19
IUPAC Name3-[[6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2cccc3c2oc2ccccc23)c1F
InChIInChI=1S/C32H25F2N5O3/c33-17-12-21-22(14-36-29(21)35-13-17)30-38-27(20-6-3-5-19-18-4-1-2-7-23(18)42-28(19)20)25(34)31(39-30)37-26-16-10-8-15(9-11-16)24(26)32(40)41/h1-7,12-16,24,26H,8-11H2,(H,35,36)(H,40,41)(H,37,38,39)
InChIKeyJBLVRDIPCRECKC-UHFFFAOYSA-N
XLogP7.17
TPSA116.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.58
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-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-[[6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 129228675) is 3-[[6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2cccc3c2oc2ccccc23)c1F.
What is the InChIKey of 3-[[6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is JBLVRDIPCRECKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F2N5O3/c33-17-12-21-22(14-36-29(21)35-13-17)30-38-27(20-6-3-5-19-18-4-1-2-7-23(18)42-28(19)20)25(34)31(39-30)37-26-16-10-8-15(9-11-16)24(26)32(40)41/h1-7,12-16,24,26H,8-11H2,(H,35,36)(H,40,41)(H,37,38,39).
What are the key properties of 3-[[6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 565.58 g/mol, XLogP of 7.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-dibenzofuran-4-yl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 129228675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).