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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Related Compounds

(3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1,3-dicarboxylic acid
CID 90981588
5-bromo-2-(3-methylpyrrolidin-1-yl)pyridine
CID 61374335
5-bromo-2-(4-ethoxypiperidin-1-yl)pyridine
CID 61374151
2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-6-methylpyrazine
CID 171700909
1-(5-bromo-2-pyridinyl)-N,N-dimethylpyrrolidin-3-amine;ethane
CID 143127002
[(3S)-1-(5-bromo-2-pyridinyl)pyrrolidin-3-yl]methanol
CID 94407883
3-(5-bromo-2-pyridinyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79098403
(2R)-2-(aminomethyl)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide
CID 24746473
5-bromo-2-(3-ethoxyazetidin-1-yl)pyridine
CID 130815994
(3R)-1-(5-bromo-2-pyridinyl)-N,N-dicyclopropylpyrrolidin-3-amine
CID 66674145
1-(5-bromo-2-pyridinyl)piperidin-4-ol;[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-trimethylsilane
CID 67871907
N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-2-cyano-N-cyclopropyl-3-[6-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide
CID 69075316

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).