N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(1-isocyanocyclopropyl)benzamide

C₂₄H₂₁ClN₄O₂ — CID 166039827

About N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(1-isocyanocyclopropyl)benzamide

N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(1-isocyanocyclopropyl)benzamide (PubChem CID 166039827) has the molecular formula C₂₄H₂₁ClN₄O₂ and a molecular weight of 432.91 g/mol. Its IUPAC name is N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(1-isocyanocyclopropyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(1-isocyanocyclopropyl)benzamide
• PubChem CID: 166039827
• Molecular Formula: C₂₄H₂₁ClN₄O₂
• Molecular Weight: 432.91 g/mol
• Exact Mass: 432.14
• IUPAC Name: N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(1-isocyanocyclopropyl)benzamide
• SMILES: [C-]#[N+]C1(c2cccc(C(=O)Nc3cccc([C@@H](C)Oc4cc(Cl)cnc4N)c3)c2)CC1
• InChI: InChI=1S/C24H21ClN4O2/c1-15(31-21-13-19(25)14-28-22(21)26)16-5-4-8-20(12-16)29-23(30)17-6-3-7-18(11-17)24(27-2)9-10-24/h3-8,11-15H,9-10H2,1H3,(H2,26,28)(H,29,30)/t15-/m1/s1
• InChIKey: VJXYOOVOXABFEY-OAHLLOKOSA-N
• XLogP: 5.62
• TPSA: 81.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.91
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(1-isocyanocyclopropyl)benzamide?

The IUPAC name of N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(1-isocyanocyclopropyl)benzamide (CID 166039827) is N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(1-isocyanocyclopropyl)benzamide.

What is the SMILES notation for N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(1-isocyanocyclopropyl)benzamide?

The canonical SMILES for N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(1-isocyanocyclopropyl)benzamide is [C-]#[N+]C1(c2cccc(C(=O)Nc3cccc([C@@H](C)Oc4cc(Cl)cnc4N)c3)c2)CC1.

What is the InChIKey of N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(1-isocyanocyclopropyl)benzamide?

The InChIKey is VJXYOOVOXABFEY-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H21ClN4O2/c1-15(31-21-13-19(25)14-28-22(21)26)16-5-4-8-20(12-16)29-23(30)17-6-3-7-18(11-17)24(27-2)9-10-24/h3-8,11-15H,9-10H2,1H3,(H2,26,28)(H,29,30)/t15-/m1/s1.

What are the key properties of N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(1-isocyanocyclopropyl)benzamide?

N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(1-isocyanocyclopropyl)benzamide has a molecular weight of 432.91 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(1-isocyanocyclopropyl)benzamide is sourced from PubChem (CID 166039827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166039827 — identifiers, structure, computed properties (public domain)

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