3-(3-fluoro-2-methylanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one

C26H30FN5O3 — CID 163280012

About 3-(3-fluoro-2-methylanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one

3-(3-fluoro-2-methylanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one (PubChem CID 163280012) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is 3-(3-fluoro-2-methylanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one.

Molecular Properties

• Compound Name: 3-(3-fluoro-2-methylanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
• PubChem CID: 163280012
• Molecular Formula: C26H30FN5O3
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.23
• IUPAC Name: 3-(3-fluoro-2-methylanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
• SMILES: COCCOc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1C)C(=O)NCC21CCCNC1
• InChI: InChI=1S/C26H30FN5O3/c1-16-18(27)5-3-6-19(16)31-23-21-24(26(15-30-25(21)33)8-4-9-29-14-26)32-22(23)17-7-10-28-13-20(17)35-12-11-34-2/h3,5-7,10,13,29,31-32H,4,8-9,11-12,14-15H2,1-2H3,(H,30,33)
• InChIKey: BABXBSGAXCHFDP-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 100.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	3.66
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 3-(3-fluoro-2-methylanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one?

The IUPAC name of 3-(3-fluoro-2-methylanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one (CID 163280012) is 3-(3-fluoro-2-methylanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one.

What is the SMILES notation for 3-(3-fluoro-2-methylanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one?

The canonical SMILES for 3-(3-fluoro-2-methylanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one is COCCOc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1C)C(=O)NCC21CCCNC1.

What is the InChIKey of 3-(3-fluoro-2-methylanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one?

The InChIKey is BABXBSGAXCHFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-16-18(27)5-3-6-19(16)31-23-21-24(26(15-30-25(21)33)8-4-9-29-14-26)32-22(23)17-7-10-28-13-20(17)35-12-11-34-2/h3,5-7,10,13,29,31-32H,4,8-9,11-12,14-15H2,1-2H3,(H,30,33).

What are the key properties of 3-(3-fluoro-2-methylanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one?

3-(3-fluoro-2-methylanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one has a molecular weight of 479.56 g/mol, XLogP of 3.66, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluoro-2-methylanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one is sourced from PubChem (CID 163280012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).