3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoyl]oxymethyl]-3-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C39H38Cl2F2N10O4 — CID 123675953

About 3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoyl]oxymethyl]-3-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoyl]oxymethyl]-3-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 123675953) has the molecular formula C39H38Cl2F2N10O4 and a molecular weight of 819.70 g/mol. Its IUPAC name is 3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoyl]oxymethyl]-3-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoyl]oxymethyl]-3-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 123675953
• Molecular Formula: C39H38Cl2F2N10O4
• Molecular Weight: 819.70 g/mol
• Exact Mass: 818.24
• IUPAC Name: 3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoyl]oxymethyl]-3-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: CC(C)(C)C(CC(=O)OCc1nc(-c2c[nH]c3ncc(Cl)nc23)cc(NC2C3CCC(CC3)C2C(=O)O)c1F)Nc1cc(-c2c[nH]c3ncc(Cl)nc23)ncc1F
• InChI: InChI=1S/C39H38Cl2F2N10O4/c1-39(2,3)27(50-24-8-22(44-13-21(24)42)19-11-45-36-34(19)52-28(40)14-47-36)10-30(54)57-16-26-32(43)25(51-33-18-6-4-17(5-7-18)31(33)38(55)56)9-23(49-26)20-12-46-37-35(20)53-29(41)15-48-37/h8-9,11-15,17-18,27,31,33H,4-7,10,16H2,1-3H3,(H,44,50)(H,45,47)(H,46,48)(H,49,51)(H,55,56)
• InChIKey: GDZVXTGXHOBVLR-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 196.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.70
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoyl]oxymethyl]-3-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoyl]oxymethyl]-3-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 123675953) is 3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoyl]oxymethyl]-3-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoyl]oxymethyl]-3-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoyl]oxymethyl]-3-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is CC(C)(C)C(CC(=O)OCc1nc(-c2c[nH]c3ncc(Cl)nc23)cc(NC2C3CCC(CC3)C2C(=O)O)c1F)Nc1cc(-c2c[nH]c3ncc(Cl)nc23)ncc1F.

What is the InChIKey of 3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoyl]oxymethyl]-3-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is GDZVXTGXHOBVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38Cl2F2N10O4/c1-39(2,3)27(50-24-8-22(44-13-21(24)42)19-11-45-36-34(19)52-28(40)14-47-36)10-30(54)57-16-26-32(43)25(51-33-18-6-4-17(5-7-18)31(33)38(55)56)9-23(49-26)20-12-46-37-35(20)53-29(41)15-48-37/h8-9,11-15,17-18,27,31,33H,4-7,10,16H2,1-3H3,(H,44,50)(H,45,47)(H,46,48)(H,49,51)(H,55,56).

What are the key properties of 3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoyl]oxymethyl]-3-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoyl]oxymethyl]-3-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 819.70 g/mol, XLogP of 8.20, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoyl]oxymethyl]-3-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 123675953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).