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

C23H22FN5O2 — CID 160922468

IUPAC3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(F)cc23)nc2[nH]ccc12
InChIInChI=1S/C23H22FN5O2/c24-13-7-16-17(10-27-20(16)26-9-13)22-28-18(14-5-6-25-21(14)29-22)8-15-11-1-3-12(4-2-11)19(15)23(30)31/h5-7,9-12,15,19H,1-4,8H2,(H,26,27)(H,30,31)(H,25,28,29)
InChIKeySSEZYTHTDXQRMH-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.32
Rot. Bonds4

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

3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 160922468) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID160922468
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(F)cc23)nc2[nH]ccc12
InChIInChI=1S/C23H22FN5O2/c24-13-7-16-17(10-27-20(16)26-9-13)22-28-18(14-5-6-25-21(14)29-22)8-15-11-1-3-12(4-2-11)19(15)23(30)31/h5-7,9-12,15,19H,1-4,8H2,(H,26,27)(H,30,31)(H,25,28,29)
InChIKeySSEZYTHTDXQRMH-UHFFFAOYSA-N
XLogP4.32
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 159987609
(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 157491736
3-[[6-[1-(2-carboxypropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 157477103
methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 158455704
(2S,3S)-3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2,2,2-trifluoroethylsulfanyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158509809
3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158680187
3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158049603
(2S,3S)-3-[[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 139575595
1-[(2R,3R)-3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone
CID 158917554
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
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)-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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 160922468) is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]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)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(F)cc23)nc2[nH]ccc12.
What is the InChIKey of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is SSEZYTHTDXQRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c24-13-7-16-17(10-27-20(16)26-9-13)22-28-18(14-5-6-25-21(14)29-22)8-15-11-1-3-12(4-2-11)19(15)23(30)31/h5-7,9-12,15,19H,1-4,8H2,(H,26,27)(H,30,31)(H,25,28,29).
What are the key properties of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 419.46 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 160922468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).