(2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimido[4,5-b]indol-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid

C26H21ClFN5O2 — CID 170698688

IUPAC(2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimido[4,5-b]indol-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1n1c2ccc(F)cc2c2cnc(-c3c[nH]c4ncc(Cl)cc34)nc21
InChIInChI=1S/C26H21ClFN5O2/c27-14-7-17-18(10-30-23(17)29-9-14)24-31-11-19-16-8-15(28)5-6-20(16)33(25(19)32-24)22-13-3-1-12(2-4-13)21(22)26(34)35/h5-13,21-22H,1-4H2,(H,29,30)(H,34,35)/t12?,13?,21-,22-/m0/s1
InChIKeyCNPMEEPRLBQCGR-DRSMGJIXSA-N
MW489.94 g/mol
LogP5.98
Rot. Bonds3

About (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimido[4,5-b]indol-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimido[4,5-b]indol-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 170698688) has the molecular formula C26H21ClFN5O2 and a molecular weight of 489.94 g/mol. Its IUPAC name is (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimido[4,5-b]indol-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimido[4,5-b]indol-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID170698688
Molecular FormulaC26H21ClFN5O2
Molecular Weight489.94 g/mol
Exact Mass489.14
IUPAC Name(2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimido[4,5-b]indol-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1n1c2ccc(F)cc2c2cnc(-c3c[nH]c4ncc(Cl)cc34)nc21
InChIInChI=1S/C26H21ClFN5O2/c27-14-7-17-18(10-30-23(17)29-9-14)24-31-11-19-16-8-15(28)5-6-20(16)33(25(19)32-24)22-13-3-1-12(2-4-13)21(22)26(34)35/h5-13,21-22H,1-4H2,(H,29,30)(H,34,35)/t12?,13?,21-,22-/m0/s1
InChIKeyCNPMEEPRLBQCGR-DRSMGJIXSA-N
XLogP5.98
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.94
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimido[4,5-b]indol-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Related Compounds

(2S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 146523569
(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
(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)purin-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155568031
(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
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
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-7-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,3-d]pyrimidine
CID 142462930
trans-(1R,2R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid
CID 142462936
methyl N-[(2S,3S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanyl]carbamate
CID 146523279
3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 175757705
(2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 151390110
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
ethyl (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate
CID 146523240

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimido[4,5-b]indol-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimido[4,5-b]indol-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 170698688) is (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimido[4,5-b]indol-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimido[4,5-b]indol-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimido[4,5-b]indol-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1n1c2ccc(F)cc2c2cnc(-c3c[nH]c4ncc(Cl)cc34)nc21.
What is the InChIKey of (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimido[4,5-b]indol-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is CNPMEEPRLBQCGR-DRSMGJIXSA-N. The full InChI is InChI=1S/C26H21ClFN5O2/c27-14-7-17-18(10-30-23(17)29-9-14)24-31-11-19-16-8-15(28)5-6-20(16)33(25(19)32-24)22-13-3-1-12(2-4-13)21(22)26(34)35/h5-13,21-22H,1-4H2,(H,29,30)(H,34,35)/t12?,13?,21-,22-/m0/s1.
What are the key properties of (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimido[4,5-b]indol-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimido[4,5-b]indol-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 489.94 g/mol, XLogP of 5.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimido[4,5-b]indol-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 170698688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).