2-[2-amino-3-(2-methoxyethoxy)-4-pyridinyl]-3-(3-fluoro-2-methylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C₂₂H₂₄FN₅O₃ — CID 163279881

About 2-[2-amino-3-(2-methoxyethoxy)-4-pyridinyl]-3-(3-fluoro-2-methylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-[2-amino-3-(2-methoxyethoxy)-4-pyridinyl]-3-(3-fluoro-2-methylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163279881) has the molecular formula C₂₂H₂₄FN₅O₃ and a molecular weight of 425.46 g/mol. Its IUPAC name is 2-[2-amino-3-(2-methoxyethoxy)-4-pyridinyl]-3-(3-fluoro-2-methylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 2-[2-amino-3-(2-methoxyethoxy)-4-pyridinyl]-3-(3-fluoro-2-methylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 163279881
• Molecular Formula: C₂₂H₂₄FN₅O₃
• Molecular Weight: 425.46 g/mol
• Exact Mass: 425.19
• IUPAC Name: 2-[2-amino-3-(2-methoxyethoxy)-4-pyridinyl]-3-(3-fluoro-2-methylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: COCCOc1c(-c2[nH]c3c(c2Nc2cccc(F)c2C)C(=O)NCC3)ccnc1N
• InChI: InChI=1S/C22H24FN5O3/c1-12-14(23)4-3-5-15(12)27-19-17-16(7-9-26-22(17)29)28-18(19)13-6-8-25-21(24)20(13)31-11-10-30-2/h3-6,8,27-28H,7,9-11H2,1-2H3,(H2,24,25)(H,26,29)
• InChIKey: WVDANVHFXJRRGU-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 114.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.46
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-(2-methoxyethoxy)-4-pyridinyl]-3-(3-fluoro-2-methylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 2-[2-amino-3-(2-methoxyethoxy)-4-pyridinyl]-3-(3-fluoro-2-methylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163279881) is 2-[2-amino-3-(2-methoxyethoxy)-4-pyridinyl]-3-(3-fluoro-2-methylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 2-[2-amino-3-(2-methoxyethoxy)-4-pyridinyl]-3-(3-fluoro-2-methylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 2-[2-amino-3-(2-methoxyethoxy)-4-pyridinyl]-3-(3-fluoro-2-methylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COCCOc1c(-c2[nH]c3c(c2Nc2cccc(F)c2C)C(=O)NCC3)ccnc1N.

What is the InChIKey of 2-[2-amino-3-(2-methoxyethoxy)-4-pyridinyl]-3-(3-fluoro-2-methylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is WVDANVHFXJRRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-12-14(23)4-3-5-15(12)27-19-17-16(7-9-26-22(17)29)28-18(19)13-6-8-25-21(24)20(13)31-11-10-30-2/h3-6,8,27-28H,7,9-11H2,1-2H3,(H2,24,25)(H,26,29).

What are the key properties of 2-[2-amino-3-(2-methoxyethoxy)-4-pyridinyl]-3-(3-fluoro-2-methylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

2-[2-amino-3-(2-methoxyethoxy)-4-pyridinyl]-3-(3-fluoro-2-methylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 425.46 g/mol, XLogP of 3.16, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-3-(2-methoxyethoxy)-4-pyridinyl]-3-(3-fluoro-2-methylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163279881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163279881 — identifiers, structure, computed properties (public domain)

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