(6S)-3-(3-fluoro-2-methoxyanilino)-2-[3-(4-hydroxybutoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C24H27FN4O4 — CID 169253217

About (6S)-3-(3-fluoro-2-methoxyanilino)-2-[3-(4-hydroxybutoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

(6S)-3-(3-fluoro-2-methoxyanilino)-2-[3-(4-hydroxybutoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 169253217) has the molecular formula C24H27FN4O4 and a molecular weight of 454.50 g/mol. Its IUPAC name is (6S)-3-(3-fluoro-2-methoxyanilino)-2-[3-(4-hydroxybutoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: (6S)-3-(3-fluoro-2-methoxyanilino)-2-[3-(4-hydroxybutoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 169253217
• Molecular Formula: C24H27FN4O4
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.20
• IUPAC Name: (6S)-3-(3-fluoro-2-methoxyanilino)-2-[3-(4-hydroxybutoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: COc1c(F)cccc1Nc1c(-c2ccncc2OCCCCO)[nH]c2c1C(=O)N[C@@H](C)C2
• InChI: InChI=1S/C24H27FN4O4/c1-14-12-18-20(24(31)27-14)22(28-17-7-5-6-16(25)23(17)32-2)21(29-18)15-8-9-26-13-19(15)33-11-4-3-10-30/h5-9,13-14,28-30H,3-4,10-12H2,1-2H3,(H,27,31)/t14-/m0/s1
• InChIKey: GUUWFMGSWZRTJV-AWEZNQCLSA-N
• XLogP: 3.79
• TPSA: 108.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.50
LogP ≤ 5	3.79
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 (6S)-3-(3-fluoro-2-methoxyanilino)-2-[3-(4-hydroxybutoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of (6S)-3-(3-fluoro-2-methoxyanilino)-2-[3-(4-hydroxybutoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 169253217) is (6S)-3-(3-fluoro-2-methoxyanilino)-2-[3-(4-hydroxybutoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for (6S)-3-(3-fluoro-2-methoxyanilino)-2-[3-(4-hydroxybutoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for (6S)-3-(3-fluoro-2-methoxyanilino)-2-[3-(4-hydroxybutoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1c(F)cccc1Nc1c(-c2ccncc2OCCCCO)[nH]c2c1C(=O)N[C@@H](C)C2.

What is the InChIKey of (6S)-3-(3-fluoro-2-methoxyanilino)-2-[3-(4-hydroxybutoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is GUUWFMGSWZRTJV-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H27FN4O4/c1-14-12-18-20(24(31)27-14)22(28-17-7-5-6-16(25)23(17)32-2)21(29-18)15-8-9-26-13-19(15)33-11-4-3-10-30/h5-9,13-14,28-30H,3-4,10-12H2,1-2H3,(H,27,31)/t14-/m0/s1.

What are the key properties of (6S)-3-(3-fluoro-2-methoxyanilino)-2-[3-(4-hydroxybutoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

(6S)-3-(3-fluoro-2-methoxyanilino)-2-[3-(4-hydroxybutoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 454.50 g/mol, XLogP of 3.79, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(3-fluoro-2-methoxyanilino)-2-[3-(4-hydroxybutoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 169253217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).