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

C20H20FN5O2 — CID 57388701

IUPAC(2R,3R)-3-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nccc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C20H20FN5O2/c21-12-7-13-14(9-24-18(13)23-8-12)15-5-6-22-20(25-15)26-17-11-3-1-10(2-4-11)16(17)19(27)28/h5-11,16-17H,1-4H2,(H,23,24)(H,27,28)(H,22,25,26)/t10?,11?,16-,17-/m1/s1
InChIKeyBAEMWEUFRULYQJ-DVGHBQEVSA-N
MW381.41 g/mol
LogP3.46
Rot. Bonds4

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

(2R,3R)-3-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 57388701) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is (2R,3R)-3-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID57388701
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name(2R,3R)-3-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nccc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C20H20FN5O2/c21-12-7-13-14(9-24-18(13)23-8-12)15-5-6-22-20(25-15)26-17-11-3-1-10(2-4-11)16(17)19(27)28/h5-11,16-17H,1-4H2,(H,23,24)(H,27,28)(H,22,25,26)/t10?,11?,16-,17-/m1/s1
InChIKeyBAEMWEUFRULYQJ-DVGHBQEVSA-N
XLogP3.46
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S,3S)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158691001
3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67976346
3-[[6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228683
(2S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 170115757
(2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-thiadiazol-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 166941423
3-[[7-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228640
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 166941678
(2S,3S)-3-[[4-cyclopentyl-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155525953
(6S,7S)-7-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylic acid
CID 57388745
(2S)-3-[[4-fluoro-7-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-benzimidazol-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 170115784
(2S)-3-[[7-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyridin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 170115889
(2S)-3-[[7-fluoro-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,5-a]pyridin-1-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 166941701

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2R,3R)-3-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 57388701) is (2R,3R)-3-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2R,3R)-3-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2R,3R)-3-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nccc(-c2c[nH]c3ncc(F)cc23)n1.
What is the InChIKey of (2R,3R)-3-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is BAEMWEUFRULYQJ-DVGHBQEVSA-N. The full InChI is InChI=1S/C20H20FN5O2/c21-12-7-13-14(9-24-18(13)23-8-12)15-5-6-22-20(25-15)26-17-11-3-1-10(2-4-11)16(17)19(27)28/h5-11,16-17H,1-4H2,(H,23,24)(H,27,28)(H,22,25,26)/t10?,11?,16-,17-/m1/s1.
What are the key properties of (2R,3R)-3-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2R,3R)-3-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 381.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 57388701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).