Methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate

C₂₁H₂₁ClFN₅O₂ — CID 123814056

About Methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate

Methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 123814056) has the molecular formula C₂₁H₂₁ClFN₅O₂ and a molecular weight of 429.88 g/mol. Its IUPAC name is methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: Methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 123814056
• Molecular Formula: C₂₁H₂₁ClFN₅O₂
• Molecular Weight: 429.88 g/mol
• Exact Mass: 429.14
• IUPAC Name: methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: COC(=O)C1C2CCC(CC2)C1Nc1cc(-c2c[nH]c3ncc(Cl)nc23)ncc1F
• InChI: InChI=1S/C21H21ClFN5O2/c1-30-21(29)17-10-2-4-11(5-3-10)18(17)27-15-6-14(24-8-13(15)23)12-7-25-20-19(12)28-16(22)9-26-20/h6-11,17-18H,2-5H2,1H3,(H,24,27)(H,25,26)
• InChIKey: YMECAWXPANUSQW-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.88
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of Methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 123814056) is methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.

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

The canonical SMILES for Methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1C2CCC(CC2)C1Nc1cc(-c2c[nH]c3ncc(Cl)nc23)ncc1F.

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

The InChIKey is YMECAWXPANUSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O2/c1-30-21(29)17-10-2-4-11(5-3-10)18(17)27-15-6-14(24-8-13(15)23)12-7-25-20-19(12)28-16(22)9-26-20/h6-11,17-18H,2-5H2,1H3,(H,24,27)(H,25,26).

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

Methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 429.88 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 123814056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123814056 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.