3-[(S)-(2,6-dichloro-4-methylphenoxy)-[(3R)-pyrrolidin-3-yl]methyl]-5-fluoropyridine

C17H17Cl2FN2O — CID 66752590

IUPAC3-[(S)-(2,6-dichloro-4-methylphenoxy)-[(3R)-pyrrolidin-3-yl]methyl]-5-fluoropyridine
SMILESCc1cc(Cl)c(O[C@H](c2cncc(F)c2)[C@@H]2CCNC2)c(Cl)c1
InChIInChI=1S/C17H17Cl2FN2O/c1-10-4-14(18)17(15(19)5-10)23-16(11-2-3-21-7-11)12-6-13(20)9-22-8-12/h4-6,8-9,11,16,21H,2-3,7H2,1H3/t11-,16+/m1/s1
InChIKeyNMXSFJAIAKLDKX-BZNIZROVSA-N
MW355.24 g/mol
LogP4.57
Rot. Bonds4

About 3-[(S)-(2,6-dichloro-4-methylphenoxy)-[(3R)-pyrrolidin-3-yl]methyl]-5-fluoropyridine

3-[(S)-(2,6-dichloro-4-methylphenoxy)-[(3R)-pyrrolidin-3-yl]methyl]-5-fluoropyridine (PubChem CID 66752590) has the molecular formula C17H17Cl2FN2O and a molecular weight of 355.24 g/mol. Its IUPAC name is 3-[(S)-(2,6-dichloro-4-methylphenoxy)-[(3R)-pyrrolidin-3-yl]methyl]-5-fluoropyridine.

Molecular Properties

Compound Name3-[(S)-(2,6-dichloro-4-methylphenoxy)-[(3R)-pyrrolidin-3-yl]methyl]-5-fluoropyridine
PubChem CID66752590
Molecular FormulaC17H17Cl2FN2O
Molecular Weight355.24 g/mol
Exact Mass354.07
IUPAC Name3-[(S)-(2,6-dichloro-4-methylphenoxy)-[(3R)-pyrrolidin-3-yl]methyl]-5-fluoropyridine
SMILESCc1cc(Cl)c(O[C@H](c2cncc(F)c2)[C@@H]2CCNC2)c(Cl)c1
InChIInChI=1S/C17H17Cl2FN2O/c1-10-4-14(18)17(15(19)5-10)23-16(11-2-3-21-7-11)12-6-13(20)9-22-8-12/h4-6,8-9,11,16,21H,2-3,7H2,1H3/t11-,16+/m1/s1
InChIKeyNMXSFJAIAKLDKX-BZNIZROVSA-N
XLogP4.57
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(2,6-dichloro-4-methylphenoxy)-[(3R)-pyrrolidin-3-yl]methyl]-5-fluoropyridine?
The IUPAC name of 3-[(S)-(2,6-dichloro-4-methylphenoxy)-[(3R)-pyrrolidin-3-yl]methyl]-5-fluoropyridine (CID 66752590) is 3-[(S)-(2,6-dichloro-4-methylphenoxy)-[(3R)-pyrrolidin-3-yl]methyl]-5-fluoropyridine.
What is the SMILES notation for 3-[(S)-(2,6-dichloro-4-methylphenoxy)-[(3R)-pyrrolidin-3-yl]methyl]-5-fluoropyridine?
The canonical SMILES for 3-[(S)-(2,6-dichloro-4-methylphenoxy)-[(3R)-pyrrolidin-3-yl]methyl]-5-fluoropyridine is Cc1cc(Cl)c(O[C@H](c2cncc(F)c2)[C@@H]2CCNC2)c(Cl)c1.
What is the InChIKey of 3-[(S)-(2,6-dichloro-4-methylphenoxy)-[(3R)-pyrrolidin-3-yl]methyl]-5-fluoropyridine?
The InChIKey is NMXSFJAIAKLDKX-BZNIZROVSA-N. The full InChI is InChI=1S/C17H17Cl2FN2O/c1-10-4-14(18)17(15(19)5-10)23-16(11-2-3-21-7-11)12-6-13(20)9-22-8-12/h4-6,8-9,11,16,21H,2-3,7H2,1H3/t11-,16+/m1/s1.
What are the key properties of 3-[(S)-(2,6-dichloro-4-methylphenoxy)-[(3R)-pyrrolidin-3-yl]methyl]-5-fluoropyridine?
3-[(S)-(2,6-dichloro-4-methylphenoxy)-[(3R)-pyrrolidin-3-yl]methyl]-5-fluoropyridine has a molecular weight of 355.24 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(2,6-dichloro-4-methylphenoxy)-[(3R)-pyrrolidin-3-yl]methyl]-5-fluoropyridine is sourced from PubChem (CID 66752590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).