1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone

C23H22ClF2N3O — CID 158917556

IUPAC1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone
SMILESCC(=O)[C@@H]1C2CCC(CC2)[C@H]1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)c(F)cc1F
InChIInChI=1S/C23H22ClF2N3O/c1-11(30)21-13-4-2-12(3-5-13)15(21)7-20-18(25)8-19(26)22(29-20)17-10-28-23-16(17)6-14(24)9-27-23/h6,8-10,12-13,15,21H,2-5,7H2,1H3,(H,27,28)/t12?,13?,15-,21-/m1/s1
InChIKeyBORGJEWLNHHECO-QARVRKMNSA-N
MW429.90 g/mol
LogP5.74
Rot. Bonds4

About 1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone

1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone (PubChem CID 158917556) has the molecular formula C23H22ClF2N3O and a molecular weight of 429.90 g/mol. Its IUPAC name is 1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone.

Molecular Properties

Compound Name1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone
PubChem CID158917556
Molecular FormulaC23H22ClF2N3O
Molecular Weight429.90 g/mol
Exact Mass429.14
IUPAC Name1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone
SMILESCC(=O)[C@@H]1C2CCC(CC2)[C@H]1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)c(F)cc1F
InChIInChI=1S/C23H22ClF2N3O/c1-11(30)21-13-4-2-12(3-5-13)15(21)7-20-18(25)8-19(26)22(29-20)17-10-28-23-16(17)6-14(24)9-27-23/h6,8-10,12-13,15,21H,2-5,7H2,1H3,(H,27,28)/t12?,13?,15-,21-/m1/s1
InChIKeyBORGJEWLNHHECO-QARVRKMNSA-N
XLogP5.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.90
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone with MolForge

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Related Compounds

(2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxamide
CID 159059369
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
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
methyl (2R,3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 121353584
methyl (2R,3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 160729133
1-[(2S,3S)-3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone
CID 157446284
methyl (2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 90161913
(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
(3R,4R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 126687142
3-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]piperidine-4-carboxamide
CID 163545543
(2R,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-N-methylbicyclo[2.2.2]octane-2-carboxamide
CID 142462897
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone?
The IUPAC name of 1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone (CID 158917556) is 1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone.
What is the SMILES notation for 1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone?
The canonical SMILES for 1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone is CC(=O)[C@@H]1C2CCC(CC2)[C@H]1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)c(F)cc1F.
What is the InChIKey of 1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone?
The InChIKey is BORGJEWLNHHECO-QARVRKMNSA-N. The full InChI is InChI=1S/C23H22ClF2N3O/c1-11(30)21-13-4-2-12(3-5-13)15(21)7-20-18(25)8-19(26)22(29-20)17-10-28-23-16(17)6-14(24)9-27-23/h6,8-10,12-13,15,21H,2-5,7H2,1H3,(H,27,28)/t12?,13?,15-,21-/m1/s1.
What are the key properties of 1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone?
1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone has a molecular weight of 429.90 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone is sourced from PubChem (CID 158917556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).