5-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]-1,2-oxazol-3-one

C22H20F2N6O2 — CID 118728817

IUPAC5-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]-1,2-oxazol-3-one
SMILESO=c1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o[nH]1
InChIInChI=1S/C22H20F2N6O2/c23-12-5-13-14(8-26-20(13)25-7-12)21-27-9-15(24)22(29-21)28-19-11-3-1-10(2-4-11)18(19)16-6-17(31)30-32-16/h5-11,18-19H,1-4H2,(H,25,26)(H,30,31)(H,27,28,29)/t10?,11?,18-,19+/m1/s1
InChIKeyJYDWJFDOWRSYSW-DJZCKWSOSA-N
MW438.44 g/mol
LogP3.96
Rot. Bonds4

About 5-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]-1,2-oxazol-3-one

5-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]-1,2-oxazol-3-one (PubChem CID 118728817) has the molecular formula C22H20F2N6O2 and a molecular weight of 438.44 g/mol. Its IUPAC name is 5-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]-1,2-oxazol-3-one
PubChem CID118728817
Molecular FormulaC22H20F2N6O2
Molecular Weight438.44 g/mol
Exact Mass438.16
IUPAC Name5-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]-1,2-oxazol-3-one
SMILESO=c1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o[nH]1
InChIInChI=1S/C22H20F2N6O2/c23-12-5-13-14(8-26-20(13)25-7-12)21-27-9-15(24)22(29-21)28-19-11-3-1-10(2-4-11)18(19)16-6-17(31)30-32-16/h5-11,18-19H,1-4H2,(H,25,26)(H,30,31)(H,27,28,29)/t10?,11?,18-,19+/m1/s1
InChIKeyJYDWJFDOWRSYSW-DJZCKWSOSA-N
XLogP3.96
TPSA112.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]-1,2-oxazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]-1,2-oxazol-3-one (CID 118728817) is 5-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]-1,2-oxazol-3-one is O=c1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o[nH]1.
What is the InChIKey of 5-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]-1,2-oxazol-3-one?
The InChIKey is JYDWJFDOWRSYSW-DJZCKWSOSA-N. The full InChI is InChI=1S/C22H20F2N6O2/c23-12-5-13-14(8-26-20(13)25-7-12)21-27-9-15(24)22(29-21)28-19-11-3-1-10(2-4-11)18(19)16-6-17(31)30-32-16/h5-11,18-19H,1-4H2,(H,25,26)(H,30,31)(H,27,28,29)/t10?,11?,18-,19+/m1/s1.
What are the key properties of 5-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]-1,2-oxazol-3-one?
5-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]-1,2-oxazol-3-one has a molecular weight of 438.44 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]-1,2-oxazol-3-one is sourced from PubChem (CID 118728817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).