5-bromo-2-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridine

C16H15BrCl2N2O — CID 67148219

IUPAC5-bromo-2-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridine
SMILESCc1cc(Cl)c(O[C@H]2CCN(c3ccc(Br)cn3)C2)c(Cl)c1
InChIInChI=1S/C16H15BrCl2N2O/c1-10-6-13(18)16(14(19)7-10)22-12-4-5-21(9-12)15-3-2-11(17)8-20-15/h2-3,6-8,12H,4-5,9H2,1H3/t12-/m0/s1
InChIKeyBVJRRWBEFMPKJS-LBPRGKRZSA-N
MW402.12 g/mol
LogP5.12
Rot. Bonds3

About 5-bromo-2-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridine

5-bromo-2-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridine (PubChem CID 67148219) has the molecular formula C16H15BrCl2N2O and a molecular weight of 402.12 g/mol. Its IUPAC name is 5-bromo-2-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridine.

Molecular Properties

Compound Name5-bromo-2-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridine
PubChem CID67148219
Molecular FormulaC16H15BrCl2N2O
Molecular Weight402.12 g/mol
Exact Mass399.97
IUPAC Name5-bromo-2-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridine
SMILESCc1cc(Cl)c(O[C@H]2CCN(c3ccc(Br)cn3)C2)c(Cl)c1
InChIInChI=1S/C16H15BrCl2N2O/c1-10-6-13(18)16(14(19)7-10)22-12-4-5-21(9-12)15-3-2-11(17)8-20-15/h2-3,6-8,12H,4-5,9H2,1H3/t12-/m0/s1
InChIKeyBVJRRWBEFMPKJS-LBPRGKRZSA-N
XLogP5.12
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.12
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridine?
The IUPAC name of 5-bromo-2-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridine (CID 67148219) is 5-bromo-2-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridine.
What is the SMILES notation for 5-bromo-2-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridine?
The canonical SMILES for 5-bromo-2-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridine is Cc1cc(Cl)c(O[C@H]2CCN(c3ccc(Br)cn3)C2)c(Cl)c1.
What is the InChIKey of 5-bromo-2-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridine?
The InChIKey is BVJRRWBEFMPKJS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15BrCl2N2O/c1-10-6-13(18)16(14(19)7-10)22-12-4-5-21(9-12)15-3-2-11(17)8-20-15/h2-3,6-8,12H,4-5,9H2,1H3/t12-/m0/s1.
What are the key properties of 5-bromo-2-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridine?
5-bromo-2-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridine has a molecular weight of 402.12 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]pyridine is sourced from PubChem (CID 67148219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).