5-chloro-2-[(3S)-1-[2-methyl-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine

C25H27ClN2S — CID 177304999

IUPAC5-chloro-2-[(3S)-1-[2-methyl-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine
SMILESCc1cc(-c2ccccc2C(C)C)ccc1N1CC[C@H](Sc2ccc(Cl)cn2)C1
InChIInChI=1S/C25H27ClN2S/c1-17(2)22-6-4-5-7-23(22)19-8-10-24(18(3)14-19)28-13-12-21(16-28)29-25-11-9-20(26)15-27-25/h4-11,14-15,17,21H,12-13,16H2,1-3H3/t21-/m0/s1
InChIKeyQLACRGSDSNZLOG-NRFANRHFSA-N
MW423.03 g/mol
LogP7.20
Rot. Bonds5

About 5-chloro-2-[(3S)-1-[2-methyl-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine

5-chloro-2-[(3S)-1-[2-methyl-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine (PubChem CID 177304999) has the molecular formula C25H27ClN2S and a molecular weight of 423.03 g/mol. Its IUPAC name is 5-chloro-2-[(3S)-1-[2-methyl-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine.

Molecular Properties

Compound Name5-chloro-2-[(3S)-1-[2-methyl-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine
PubChem CID177304999
Molecular FormulaC25H27ClN2S
Molecular Weight423.03 g/mol
Exact Mass422.16
IUPAC Name5-chloro-2-[(3S)-1-[2-methyl-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine
SMILESCc1cc(-c2ccccc2C(C)C)ccc1N1CC[C@H](Sc2ccc(Cl)cn2)C1
InChIInChI=1S/C25H27ClN2S/c1-17(2)22-6-4-5-7-23(22)19-8-10-24(18(3)14-19)28-13-12-21(16-28)29-25-11-9-20(26)15-27-25/h4-11,14-15,17,21H,12-13,16H2,1-3H3/t21-/m0/s1
InChIKeyQLACRGSDSNZLOG-NRFANRHFSA-N
XLogP7.20
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.03
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3S)-1-[2-methyl-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine?
The IUPAC name of 5-chloro-2-[(3S)-1-[2-methyl-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine (CID 177304999) is 5-chloro-2-[(3S)-1-[2-methyl-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine.
What is the SMILES notation for 5-chloro-2-[(3S)-1-[2-methyl-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine?
The canonical SMILES for 5-chloro-2-[(3S)-1-[2-methyl-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine is Cc1cc(-c2ccccc2C(C)C)ccc1N1CC[C@H](Sc2ccc(Cl)cn2)C1.
What is the InChIKey of 5-chloro-2-[(3S)-1-[2-methyl-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine?
The InChIKey is QLACRGSDSNZLOG-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27ClN2S/c1-17(2)22-6-4-5-7-23(22)19-8-10-24(18(3)14-19)28-13-12-21(16-28)29-25-11-9-20(26)15-27-25/h4-11,14-15,17,21H,12-13,16H2,1-3H3/t21-/m0/s1.
What are the key properties of 5-chloro-2-[(3S)-1-[2-methyl-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine?
5-chloro-2-[(3S)-1-[2-methyl-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine has a molecular weight of 423.03 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3S)-1-[2-methyl-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine is sourced from PubChem (CID 177304999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).