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

C32H28FN5O3 — CID 129228724

IUPAC3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-phenoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(Oc3ccccc3)cc2)nc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C32H28FN5O3/c33-21-14-24-25(17-35-30(24)34-16-21)31-36-26(18-10-12-23(13-11-18)41-22-4-2-1-3-5-22)15-27(38-31)37-29-20-8-6-19(7-9-20)28(29)32(39)40/h1-5,10-17,19-20,28-29H,6-9H2,(H,34,35)(H,39,40)(H,36,37,38)
InChIKeyNWQIBXURPFMXBR-UHFFFAOYSA-N
MW549.61 g/mol
LogP6.92
Rot. Bonds7

About 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-phenoxyphenyl)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-phenoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 129228724) has the molecular formula C32H28FN5O3 and a molecular weight of 549.61 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-phenoxyphenyl)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-phenoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID129228724
Molecular FormulaC32H28FN5O3
Molecular Weight549.61 g/mol
Exact Mass549.22
IUPAC Name3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-phenoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(Oc3ccccc3)cc2)nc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C32H28FN5O3/c33-21-14-24-25(17-35-30(24)34-16-21)31-36-26(18-10-12-23(13-11-18)41-22-4-2-1-3-5-22)15-27(38-31)37-29-20-8-6-19(7-9-20)28(29)32(39)40/h1-5,10-17,19-20,28-29H,6-9H2,(H,34,35)(H,39,40)(H,36,37,38)
InChIKeyNWQIBXURPFMXBR-UHFFFAOYSA-N
XLogP6.92
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.61
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 129228724) is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(Oc3ccccc3)cc2)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-phenoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is NWQIBXURPFMXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O3/c33-21-14-24-25(17-35-30(24)34-16-21)31-36-26(18-10-12-23(13-11-18)41-22-4-2-1-3-5-22)15-27(38-31)37-29-20-8-6-19(7-9-20)28(29)32(39)40/h1-5,10-17,19-20,28-29H,6-9H2,(H,34,35)(H,39,40)(H,36,37,38).
What are the key properties of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-phenoxyphenyl)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-phenoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 549.61 g/mol, XLogP of 6.92, 7 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-phenoxyphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 129228724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).