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

C19H18Cl2FN3O2 — CID 90014738

IUPAC(3S)-3-[2-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]ethynyl]pyrrolidin-3-ol
SMILESNc1ncc(C#C[C@@]2(O)CCNC2)cc1OCCc1c(Cl)ccc(F)c1Cl
InChIInChI=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
InChIKeyWILXSPRXKIKHLW-LJQANCHMSA-N
MW410.28 g/mol
LogP2.81
Rot. Bonds4

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 CID90014738
Molecular FormulaC19H18Cl2FN3O2
Molecular Weight410.28 g/mol
Exact Mass409.08
IUPAC Name(3S)-3-[2-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]ethynyl]pyrrolidin-3-ol
SMILESNc1ncc(C#C[C@@]2(O)CCNC2)cc1OCCc1c(Cl)ccc(F)c1Cl
InChIInChI=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
InChIKeyWILXSPRXKIKHLW-LJQANCHMSA-N
XLogP2.81
TPSA80.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).