3-(3-fluoro-2-methoxyanilino)-2-[3-[(E)-pent-3-enoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methanol

C25H29FN4O4 — CID 163292316

About 3-(3-fluoro-2-methoxyanilino)-2-[3-[(E)-pent-3-enoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methanol

3-(3-fluoro-2-methoxyanilino)-2-[3-[(E)-pent-3-enoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methanol (PubChem CID 163292316) has the molecular formula C25H29FN4O4 and a molecular weight of 468.53 g/mol. Its IUPAC name is 3-(3-fluoro-2-methoxyanilino)-2-[3-[(E)-pent-3-enoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methanol.

Molecular Properties

• Compound Name: 3-(3-fluoro-2-methoxyanilino)-2-[3-[(E)-pent-3-enoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methanol
• PubChem CID: 163292316
• Molecular Formula: C25H29FN4O4
• Molecular Weight: 468.53 g/mol
• Exact Mass: 468.22
• IUPAC Name: 3-(3-fluoro-2-methoxyanilino)-2-[3-[(E)-pent-3-enoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methanol
• SMILES: C/C=C/CCOc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1OC)C(=O)NCC2.CO
• InChI: InChI=1S/C24H25FN4O3.CH4O/c1-3-4-5-13-32-19-14-26-11-9-15(19)21-22(20-17(28-21)10-12-27-24(20)30)29-18-8-6-7-16(25)23(18)31-2;1-2/h3-4,6-9,11,14,28-29H,5,10,12-13H2,1-2H3,(H,27,30);2H,1H3/b4-3+
• InChIKey: RVQGZPBRPQXCCQ-BJILWQEISA-N
• XLogP: 4.21
• TPSA: 108.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.53
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methoxyanilino)-2-[3-[(E)-pent-3-enoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methanol?

The IUPAC name of 3-(3-fluoro-2-methoxyanilino)-2-[3-[(E)-pent-3-enoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methanol (CID 163292316) is 3-(3-fluoro-2-methoxyanilino)-2-[3-[(E)-pent-3-enoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methanol.

What is the SMILES notation for 3-(3-fluoro-2-methoxyanilino)-2-[3-[(E)-pent-3-enoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methanol?

The canonical SMILES for 3-(3-fluoro-2-methoxyanilino)-2-[3-[(E)-pent-3-enoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methanol is C/C=C/CCOc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1OC)C(=O)NCC2.CO.

What is the InChIKey of 3-(3-fluoro-2-methoxyanilino)-2-[3-[(E)-pent-3-enoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methanol?

The InChIKey is RVQGZPBRPQXCCQ-BJILWQEISA-N. The full InChI is InChI=1S/C24H25FN4O3.CH4O/c1-3-4-5-13-32-19-14-26-11-9-15(19)21-22(20-17(28-21)10-12-27-24(20)30)29-18-8-6-7-16(25)23(18)31-2;1-2/h3-4,6-9,11,14,28-29H,5,10,12-13H2,1-2H3,(H,27,30);2H,1H3/b4-3+;.

What are the key properties of 3-(3-fluoro-2-methoxyanilino)-2-[3-[(E)-pent-3-enoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methanol?

3-(3-fluoro-2-methoxyanilino)-2-[3-[(E)-pent-3-enoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methanol has a molecular weight of 468.53 g/mol, XLogP of 4.21, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluoro-2-methoxyanilino)-2-[3-[(E)-pent-3-enoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methanol is sourced from PubChem (CID 163292316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).