(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

C23H22ClFN6O — CID 142462897

IUPAC(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
SMILESCNC(=O)[C@@H]1C2CCC(CC2)[C@H]1n1cc(F)c2cnc(-c3c[nH]c4ncc(Cl)cc34)nc21
InChIInChI=1S/C23H22ClFN6O/c1-26-23(32)18-11-2-4-12(5-3-11)19(18)31-10-17(25)16-9-29-21(30-22(16)31)15-8-28-20-14(15)6-13(24)7-27-20/h6-12,18-19H,2-5H2,1H3,(H,26,32)(H,27,28)/t11?,12?,18-,19-/m1/s1
InChIKeyPSHGXSSEBFODSE-RAJPBIPFSA-N
MW452.92 g/mol
LogP4.49
Rot. Bonds3

About (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

(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 (PubChem CID 142462897) has the molecular formula C23H22ClFN6O and a molecular weight of 452.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142462897
Molecular FormulaC23H22ClFN6O
Molecular Weight452.92 g/mol
Exact Mass452.15
IUPAC Name(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
SMILESCNC(=O)[C@@H]1C2CCC(CC2)[C@H]1n1cc(F)c2cnc(-c3c[nH]c4ncc(Cl)cc34)nc21
InChIInChI=1S/C23H22ClFN6O/c1-26-23(32)18-11-2-4-12(5-3-11)19(18)31-10-17(25)16-9-29-21(30-22(16)31)15-8-28-20-14(15)6-13(24)7-27-20/h6-12,18-19H,2-5H2,1H3,(H,26,32)(H,27,28)/t11?,12?,18-,19-/m1/s1
InChIKeyPSHGXSSEBFODSE-RAJPBIPFSA-N
XLogP4.49
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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,2-dimethylbutanamide
CID 146523278
(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
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
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
1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 146485970
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-methylbicyclo[2.2.2]octane-2-carboxamide
CID 118728822
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)[C@@H]1C2CCC(CC2)[C@H]1n1cc(F)c2cnc(-c3c[nH]c4ncc(Cl)cc34)nc21.
What is the InChIKey of (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?
The InChIKey is PSHGXSSEBFODSE-RAJPBIPFSA-N. The full InChI is InChI=1S/C23H22ClFN6O/c1-26-23(32)18-11-2-4-12(5-3-11)19(18)31-10-17(25)16-9-29-21(30-22(16)31)15-8-28-20-14(15)6-13(24)7-27-20/h6-12,18-19H,2-5H2,1H3,(H,26,32)(H,27,28)/t11?,12?,18-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.92 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142462897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).