(3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine

C₂₀H₂₃BrF₂N₄O — CID 146518471

About (3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine

(3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 146518471) has the molecular formula C₂₀H₂₃BrF₂N₄O and a molecular weight of 453.33 g/mol. Its IUPAC name is (3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

• Compound Name: (3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine
• PubChem CID: 146518471
• Molecular Formula: C₂₀H₂₃BrF₂N₄O
• Molecular Weight: 453.33 g/mol
• Exact Mass: 452.10
• IUPAC Name: (3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine
• SMILES: [H]/N=C/c1c(N)ccc2c1C[C@@H](C)N(CC(F)(F)COC)C2c1ccc(Br)cn1
• InChI: InChI=1S/C20H23BrF2N4O/c1-12-7-15-14(4-5-17(25)16(15)8-24)19(18-6-3-13(21)9-26-18)27(12)10-20(22,23)11-28-2/h3-6,8-9,12,19,24H,7,10-11,25H2,1-2H3/b24-8+/t12-,19?/m1/s1
• InChIKey: WEUXZWZRQHHHMM-TXROMYMQSA-N
• XLogP: 4.04
• TPSA: 75.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.33
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine?

The IUPAC name of (3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine (CID 146518471) is (3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine.

What is the SMILES notation for (3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine?

The canonical SMILES for (3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine is [H]/N=C/c1c(N)ccc2c1C[C@@H](C)N(CC(F)(F)COC)C2c1ccc(Br)cn1.

What is the InChIKey of (3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine?

The InChIKey is WEUXZWZRQHHHMM-TXROMYMQSA-N. The full InChI is InChI=1S/C20H23BrF2N4O/c1-12-7-15-14(4-5-17(25)16(15)8-24)19(18-6-3-13(21)9-26-18)27(12)10-20(22,23)11-28-2/h3-6,8-9,12,19,24H,7,10-11,25H2,1-2H3/b24-8+/t12-,19?/m1/s1.

What are the key properties of (3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine?

(3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 453.33 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 146518471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146518471 — identifiers, structure, computed properties (public domain)

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