2-chloro-3-(2-pyridin-4-ylethenyl)-5-[1-[(2S)-pyrrolidin-2-yl]ethoxy]pyridine

C18H20ClN3O — CID 87594782

IUPAC2-chloro-3-(2-pyridin-4-ylethenyl)-5-[1-[(2S)-pyrrolidin-2-yl]ethoxy]pyridine
SMILESCC(Oc1cnc(Cl)c(C=Cc2ccncc2)c1)[C@@H]1CCCN1
InChIInChI=1S/C18H20ClN3O/c1-13(17-3-2-8-21-17)23-16-11-15(18(19)22-12-16)5-4-14-6-9-20-10-7-14/h4-7,9-13,17,21H,2-3,8H2,1H3/t13?,17-/m0/s1
InChIKeyVRIXHEKKPZGPAQ-RUINGEJQSA-N
MW329.83 g/mol
LogP3.82
Rot. Bonds5

About 2-chloro-3-(2-pyridin-4-ylethenyl)-5-[1-[(2S)-pyrrolidin-2-yl]ethoxy]pyridine

2-chloro-3-(2-pyridin-4-ylethenyl)-5-[1-[(2S)-pyrrolidin-2-yl]ethoxy]pyridine (PubChem CID 87594782) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is 2-chloro-3-(2-pyridin-4-ylethenyl)-5-[1-[(2S)-pyrrolidin-2-yl]ethoxy]pyridine.

Molecular Properties

Compound Name2-chloro-3-(2-pyridin-4-ylethenyl)-5-[1-[(2S)-pyrrolidin-2-yl]ethoxy]pyridine
PubChem CID87594782
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name2-chloro-3-(2-pyridin-4-ylethenyl)-5-[1-[(2S)-pyrrolidin-2-yl]ethoxy]pyridine
SMILESCC(Oc1cnc(Cl)c(C=Cc2ccncc2)c1)[C@@H]1CCCN1
InChIInChI=1S/C18H20ClN3O/c1-13(17-3-2-8-21-17)23-16-11-15(18(19)22-12-16)5-4-14-6-9-20-10-7-14/h4-7,9-13,17,21H,2-3,8H2,1H3/t13?,17-/m0/s1
InChIKeyVRIXHEKKPZGPAQ-RUINGEJQSA-N
XLogP3.82
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2-pyridin-4-ylethenyl)-5-[1-[(2S)-pyrrolidin-2-yl]ethoxy]pyridine?
The IUPAC name of 2-chloro-3-(2-pyridin-4-ylethenyl)-5-[1-[(2S)-pyrrolidin-2-yl]ethoxy]pyridine (CID 87594782) is 2-chloro-3-(2-pyridin-4-ylethenyl)-5-[1-[(2S)-pyrrolidin-2-yl]ethoxy]pyridine.
What is the SMILES notation for 2-chloro-3-(2-pyridin-4-ylethenyl)-5-[1-[(2S)-pyrrolidin-2-yl]ethoxy]pyridine?
The canonical SMILES for 2-chloro-3-(2-pyridin-4-ylethenyl)-5-[1-[(2S)-pyrrolidin-2-yl]ethoxy]pyridine is CC(Oc1cnc(Cl)c(C=Cc2ccncc2)c1)[C@@H]1CCCN1.
What is the InChIKey of 2-chloro-3-(2-pyridin-4-ylethenyl)-5-[1-[(2S)-pyrrolidin-2-yl]ethoxy]pyridine?
The InChIKey is VRIXHEKKPZGPAQ-RUINGEJQSA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-13(17-3-2-8-21-17)23-16-11-15(18(19)22-12-16)5-4-14-6-9-20-10-7-14/h4-7,9-13,17,21H,2-3,8H2,1H3/t13?,17-/m0/s1.
What are the key properties of 2-chloro-3-(2-pyridin-4-ylethenyl)-5-[1-[(2S)-pyrrolidin-2-yl]ethoxy]pyridine?
2-chloro-3-(2-pyridin-4-ylethenyl)-5-[1-[(2S)-pyrrolidin-2-yl]ethoxy]pyridine has a molecular weight of 329.83 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2-pyridin-4-ylethenyl)-5-[1-[(2S)-pyrrolidin-2-yl]ethoxy]pyridine is sourced from PubChem (CID 87594782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).