methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate

C23H22ClF2N3O2 — CID 158917557

IUPACmethyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)c(F)cc1F
InChIInChI=1S/C23H22ClF2N3O2/c1-31-23(30)20-12-4-2-11(3-5-12)14(20)7-19-17(25)8-18(26)21(29-19)16-10-28-22-15(16)6-13(24)9-27-22/h6,8-12,14,20H,2-5,7H2,1H3,(H,27,28)/t11?,12?,14-,20-/m0/s1
InChIKeyQTAAUXBJGKZWPS-FAZQPSBSSA-N
MW445.90 g/mol
LogP5.32
Rot. Bonds4

About methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate

methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 158917557) has the molecular formula C23H22ClF2N3O2 and a molecular weight of 445.90 g/mol. Its IUPAC name is methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID158917557
Molecular FormulaC23H22ClF2N3O2
Molecular Weight445.90 g/mol
Exact Mass445.14
IUPAC Namemethyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)c(F)cc1F
InChIInChI=1S/C23H22ClF2N3O2/c1-31-23(30)20-12-4-2-11(3-5-12)14(20)7-19-17(25)8-18(26)21(29-19)16-10-28-22-15(16)6-13(24)9-27-22/h6,8-12,14,20H,2-5,7H2,1H3,(H,27,28)/t11?,12?,14-,20-/m0/s1
InChIKeyQTAAUXBJGKZWPS-FAZQPSBSSA-N
XLogP5.32
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.90
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate 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]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67285742
methyl (3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 134950447
methyl (2R,3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 57384345
methyl (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 57384346
methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 57388312
(2S,3S)-3-((3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-yl)amino)bicyclo[2.2.2]octane-2-carboxylic acid
CID 57388574
(2S,3S)-3-[[5-fluoro-4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57388577
methyl (2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 57388617
(2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57388618
methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 57388619
(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57388620
(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 57388657

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate (CID 158917557) is methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)cc23)c(F)cc1F.
What is the InChIKey of methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is QTAAUXBJGKZWPS-FAZQPSBSSA-N. The full InChI is InChI=1S/C23H22ClF2N3O2/c1-31-23(30)20-12-4-2-11(3-5-12)14(20)7-19-17(25)8-18(26)21(29-19)16-10-28-22-15(16)6-13(24)9-27-22/h6,8-12,14,20H,2-5,7H2,1H3,(H,27,28)/t11?,12?,14-,20-/m0/s1.
What are the key properties of methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 445.90 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]methyl]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 158917557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).