(2R,3R)-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

C25H24ClN5O4 — CID 146523287

About (2R,3R)-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)-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 146523287) has the molecular formula C25H24ClN5O4 and a molecular weight of 493.95 g/mol. Its IUPAC name is (2R,3R)-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)-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: 146523287
• Molecular Formula: C25H24ClN5O4
• Molecular Weight: 493.95 g/mol
• Exact Mass: 493.15
• IUPAC Name: (2R,3R)-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(CC3)[C@H]2C(=O)O)c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc12
• InChI: InChI=1S/C25H24ClN5O4/c1-2-35-25(34)18-11-31(20-13-5-3-12(4-6-13)19(20)24(32)33)23-17(18)10-29-22(30-23)16-9-28-21-15(16)7-14(26)8-27-21/h7-13,19-20H,2-6H2,1H3,(H,27,28)(H,32,33)/t12?,13?,19-,20-/m1/s1
• InChIKey: GUYRKOUXVJKMTP-ZACCDXADSA-N
• XLogP: 4.87
• TPSA: 122.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.95
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-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)-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 146523287) is (2R,3R)-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)-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)-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(CC3)[C@H]2C(=O)O)c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc12.

What is the InChIKey of (2R,3R)-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 GUYRKOUXVJKMTP-ZACCDXADSA-N. The full InChI is InChI=1S/C25H24ClN5O4/c1-2-35-25(34)18-11-31(20-13-5-3-12(4-6-13)19(20)24(32)33)23-17(18)10-29-22(30-23)16-9-28-21-15(16)7-14(26)8-27-21/h7-13,19-20H,2-6H2,1H3,(H,27,28)(H,32,33)/t12?,13?,19-,20-/m1/s1.

What are the key properties of (2R,3R)-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)-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 493.95 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-ethoxycarbonylpyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 146523287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).