(2R,3R)-5-[1-[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethoxycarbonylpyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid

C48H43ClFN9O6 — CID 142463159

About (2R,3R)-5-[1-[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethoxycarbonylpyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid

(2R,3R)-5-[1-[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethoxycarbonylpyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 142463159) has the molecular formula C48H43ClFN9O6 and a molecular weight of 896.38 g/mol. Its IUPAC name is (2R,3R)-5-[1-[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethoxycarbonylpyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R)-5-[1-[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethoxycarbonylpyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 142463159
• Molecular Formula: C48H43ClFN9O6
• Molecular Weight: 896.38 g/mol
• Exact Mass: 895.30
• IUPAC Name: (2R,3R)-5-[1-[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethoxycarbonylpyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: CCOC(=O)c1cn([C@@H]2C3CCC(CC3c3cn([C@@H]4C5CCC(CC5)[C@H]4C(=O)O)c4cc(-c5c[nH]c6ncc(F)cc56)ncc34)[C@H]2C(=O)O)c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc12
• InChI: InChI=1S/C48H43ClFN9O6/c1-2-65-48(64)35-20-59(45-33(35)18-56-44(57-45)32-17-55-42-28(32)10-24(49)13-52-42)41-26-8-7-23(39(41)47(62)63)9-27(26)34-19-58(40-22-5-3-21(4-6-22)38(40)46(60)61)37-12-36(51-16-31(34)37)30-15-54-43-29(30)11-25(50)14-53-43/h10-23,26-27,38-41H,2-9H2,1H3,(H,52,55)(H,53,54)(H,60,61)(H,62,63)/t21?,22?,23?,26?,27?,38-,39-,40-,41-/m1/s1
• InChIKey: UCOGHSUKPMHDOM-FCYPLYPISA-N
• XLogP: 9.35
• TPSA: 206.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.38
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-5-[1-[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethoxycarbonylpyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2R,3R)-5-[1-[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethoxycarbonylpyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 142463159) is (2R,3R)-5-[1-[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethoxycarbonylpyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2R,3R)-5-[1-[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethoxycarbonylpyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2R,3R)-5-[1-[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethoxycarbonylpyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid is CCOC(=O)c1cn([C@@H]2C3CCC(CC3c3cn([C@@H]4C5CCC(CC5)[C@H]4C(=O)O)c4cc(-c5c[nH]c6ncc(F)cc56)ncc34)[C@H]2C(=O)O)c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc12.

What is the InChIKey of (2R,3R)-5-[1-[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethoxycarbonylpyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is UCOGHSUKPMHDOM-FCYPLYPISA-N. The full InChI is InChI=1S/C48H43ClFN9O6/c1-2-65-48(64)35-20-59(45-33(35)18-56-44(57-45)32-17-55-42-28(32)10-24(49)13-52-42)41-26-8-7-23(39(41)47(62)63)9-27(26)34-19-58(40-22-5-3-21(4-6-22)38(40)46(60)61)37-12-36(51-16-31(34)37)30-15-54-43-29(30)11-25(50)14-53-43/h10-23,26-27,38-41H,2-9H2,1H3,(H,52,55)(H,53,54)(H,60,61)(H,62,63)/t21?,22?,23?,26?,27?,38-,39-,40-,41-/m1/s1.

What are the key properties of (2R,3R)-5-[1-[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethoxycarbonylpyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?

(2R,3R)-5-[1-[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethoxycarbonylpyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 896.38 g/mol, XLogP of 9.35, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-5-[1-[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[3,2-c]pyridin-3-yl]-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethoxycarbonylpyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 142463159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).