2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine

C17H17ClFN3O — CID 11393459

IUPAC2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
SMILESFc1cc(/C=C/c2cc(OC[C@@H]3CCCN3)cnc2Cl)ccn1
InChIInChI=1S/C17H17ClFN3O/c18-17-13(4-3-12-5-7-21-16(19)8-12)9-15(10-22-17)23-11-14-2-1-6-20-14/h3-5,7-10,14,20H,1-2,6,11H2/b4-3+/t14-/m0/s1
InChIKeyKJGHMCBOHXWQRX-XGACYXMMSA-N
MW333.79 g/mol
LogP3.57
Rot. Bonds5

About 2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine

2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine (PubChem CID 11393459) has the molecular formula C17H17ClFN3O and a molecular weight of 333.79 g/mol. Its IUPAC name is 2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine.

Molecular Properties

Compound Name2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
PubChem CID11393459
Molecular FormulaC17H17ClFN3O
Molecular Weight333.79 g/mol
Exact Mass333.10
IUPAC Name2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
SMILESFc1cc(/C=C/c2cc(OC[C@@H]3CCCN3)cnc2Cl)ccn1
InChIInChI=1S/C17H17ClFN3O/c18-17-13(4-3-12-5-7-21-16(19)8-12)9-15(10-22-17)23-11-14-2-1-6-20-14/h3-5,7-10,14,20H,1-2,6,11H2/b4-3+/t14-/m0/s1
InChIKeyKJGHMCBOHXWQRX-XGACYXMMSA-N
XLogP3.57
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 53.57
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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Related Compounds

Tebanicline
CID 3075702
5-((S)-1-Azetidin-2-ylmethoxy)-2-chloro-pyridine
CID 9815575
5-[(2S)-2-aminopropoxy]-2-chloro-3-[(E)-2-(pyridin-4-yl)ethenyl]pyridine
CID 10062782
5-phenyl-6-chloro-3-(2-(S)-azetidinylmethoxy)pyridine
CID 9839702
(2R)-1-[(6-chloro-5-methyl-3-pyridinyl)oxy]propan-2-amine
CID 9899128
2-chloro-3-pyridin-3-yl-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 9928945
(2R)-1-[(6-chloro-5-methyl-3-pyridinyl)oxy]-N-methylpropan-2-amine
CID 9964465
2-Chloro-5-((S)-1-methyl-pyrrolidin-2-ylmethoxy)-pyridine
CID 10263121
3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-5-(2-pyridin-4-yl-ethyl)-pyridine
CID 10469925
2-Chloro-5-((R)-1-pyrrolidin-2-ylmethoxy)-pyridine
CID 10512747
2-Chloro-5-((S)-1-pyrrolidin-2-ylmethoxy)-pyridine
CID 10589238
(R)-3-(Pyrrolidin-2-ylmethoxy)pyridine
CID 10702468

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
The IUPAC name of 2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine (CID 11393459) is 2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine.
What is the SMILES notation for 2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
The canonical SMILES for 2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine is Fc1cc(/C=C/c2cc(OC[C@@H]3CCCN3)cnc2Cl)ccn1.
What is the InChIKey of 2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
The InChIKey is KJGHMCBOHXWQRX-XGACYXMMSA-N. The full InChI is InChI=1S/C17H17ClFN3O/c18-17-13(4-3-12-5-7-21-16(19)8-12)9-15(10-22-17)23-11-14-2-1-6-20-14/h3-5,7-10,14,20H,1-2,6,11H2/b4-3+/t14-/m0/s1.
What are the key properties of 2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine has a molecular weight of 333.79 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(E)-2-(2-fluoro-4-pyridinyl)ethenyl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine is sourced from PubChem (CID 11393459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).