(3S)-3-[2-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]ethynyl]pyrrolidin-3-ol

C19H18Cl2FN3O2 — CID 90014738

About (3S)-3-[2-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]ethynyl]pyrrolidin-3-ol

(3S)-3-[2-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]ethynyl]pyrrolidin-3-ol (PubChem CID 90014738) has the molecular formula C19H18Cl2FN3O2 and a molecular weight of 410.28 g/mol. Its IUPAC name is (3S)-3-[2-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]ethynyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3S)-3-[2-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]ethynyl]pyrrolidin-3-ol
• PubChem CID: 90014738
• Molecular Formula: C19H18Cl2FN3O2
• Molecular Weight: 410.28 g/mol
• Exact Mass: 409.08
• IUPAC Name: (3S)-3-[2-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]ethynyl]pyrrolidin-3-ol
• SMILES: Nc1ncc(C#C[C@@]2(O)CCNC2)cc1OCCc1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C19H18Cl2FN3O2/c20-14-1-2-15(22)17(21)13(14)4-8-27-16-9-12(10-25-18(16)23)3-5-19(26)6-7-24-11-19/h1-2,9-10,24,26H,4,6-8,11H2,(H2,23,25)/t19-/m1/s1
• InChIKey: WILXSPRXKIKHLW-LJQANCHMSA-N
• XLogP: 2.81
• TPSA: 80.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.28
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]ethynyl]pyrrolidin-3-ol?

The IUPAC name of (3S)-3-[2-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]ethynyl]pyrrolidin-3-ol (CID 90014738) is (3S)-3-[2-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]ethynyl]pyrrolidin-3-ol.

What is the SMILES notation for (3S)-3-[2-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]ethynyl]pyrrolidin-3-ol?

The canonical SMILES for (3S)-3-[2-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]ethynyl]pyrrolidin-3-ol is Nc1ncc(C#C[C@@]2(O)CCNC2)cc1OCCc1c(Cl)ccc(F)c1Cl.

What is the InChIKey of (3S)-3-[2-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]ethynyl]pyrrolidin-3-ol?

The InChIKey is WILXSPRXKIKHLW-LJQANCHMSA-N. The full InChI is InChI=1S/C19H18Cl2FN3O2/c20-14-1-2-15(22)17(21)13(14)4-8-27-16-9-12(10-25-18(16)23)3-5-19(26)6-7-24-11-19/h1-2,9-10,24,26H,4,6-8,11H2,(H2,23,25)/t19-/m1/s1.

What are the key properties of (3S)-3-[2-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]ethynyl]pyrrolidin-3-ol?

(3S)-3-[2-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]ethynyl]pyrrolidin-3-ol has a molecular weight of 410.28 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]ethynyl]pyrrolidin-3-ol is sourced from PubChem (CID 90014738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).