2-chloro-3-(2-fluoro-4-pyridinyl)-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine

C16H17ClFN3O — CID 45270067

IUPAC2-chloro-3-(2-fluoro-4-pyridinyl)-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine
SMILESCN1CCC[C@H]1COc1cnc(Cl)c(-c2ccnc(F)c2)c1
InChIInChI=1S/C16H17ClFN3O/c1-21-6-2-3-12(21)10-22-13-8-14(16(17)20-9-13)11-4-5-19-15(18)7-11/h4-5,7-9,12H,2-3,6,10H2,1H3/t12-/m0/s1
InChIKeyXEVHKKSDQCKXQE-LBPRGKRZSA-N
MW321.78 g/mol
LogP3.41
Rot. Bonds4

About 2-chloro-3-(2-fluoro-4-pyridinyl)-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine

2-chloro-3-(2-fluoro-4-pyridinyl)-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine (PubChem CID 45270067) has the molecular formula C16H17ClFN3O and a molecular weight of 321.78 g/mol. Its IUPAC name is 2-chloro-3-(2-fluoro-4-pyridinyl)-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine.

Molecular Properties

Compound Name2-chloro-3-(2-fluoro-4-pyridinyl)-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine
PubChem CID45270067
Molecular FormulaC16H17ClFN3O
Molecular Weight321.78 g/mol
Exact Mass321.10
IUPAC Name2-chloro-3-(2-fluoro-4-pyridinyl)-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine
SMILESCN1CCC[C@H]1COc1cnc(Cl)c(-c2ccnc(F)c2)c1
InChIInChI=1S/C16H17ClFN3O/c1-21-6-2-3-12(21)10-22-13-8-14(16(17)20-9-13)11-4-5-19-15(18)7-11/h4-5,7-9,12H,2-3,6,10H2,1H3/t12-/m0/s1
InChIKeyXEVHKKSDQCKXQE-LBPRGKRZSA-N
XLogP3.41
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 53.41
H-Bond Donors ≤ 50
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-fluoro-4-pyridinyl)-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine?
The IUPAC name of 2-chloro-3-(2-fluoro-4-pyridinyl)-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine (CID 45270067) is 2-chloro-3-(2-fluoro-4-pyridinyl)-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine.
What is the SMILES notation for 2-chloro-3-(2-fluoro-4-pyridinyl)-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine?
The canonical SMILES for 2-chloro-3-(2-fluoro-4-pyridinyl)-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine is CN1CCC[C@H]1COc1cnc(Cl)c(-c2ccnc(F)c2)c1.
What is the InChIKey of 2-chloro-3-(2-fluoro-4-pyridinyl)-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine?
The InChIKey is XEVHKKSDQCKXQE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17ClFN3O/c1-21-6-2-3-12(21)10-22-13-8-14(16(17)20-9-13)11-4-5-19-15(18)7-11/h4-5,7-9,12H,2-3,6,10H2,1H3/t12-/m0/s1.
What are the key properties of 2-chloro-3-(2-fluoro-4-pyridinyl)-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine?
2-chloro-3-(2-fluoro-4-pyridinyl)-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine has a molecular weight of 321.78 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2-fluoro-4-pyridinyl)-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine is sourced from PubChem (CID 45270067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).