(1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-pyridin-3-ylethanol

C22H19Cl2F2N3O — CID 23585356

IUPAC(1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-pyridin-3-ylethanol
SMILESO[C@H](c1cccnc1-c1cc(Cl)cc(Cl)c1)[C@H](c1cccnc1)N1CCC(F)(F)C1
InChIInChI=1S/C22H19Cl2F2N3O/c23-16-9-15(10-17(24)11-16)19-18(4-2-7-28-19)21(30)20(14-3-1-6-27-12-14)29-8-5-22(25,26)13-29/h1-4,6-7,9-12,20-21,30H,5,8,13H2/t20-,21+/m0/s1
InChIKeyJHBWBOVAWYMUAQ-LEWJYISDSA-N
MW450.32 g/mol
LogP5.57
Rot. Bonds5

About (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-pyridin-3-ylethanol

(1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-pyridin-3-ylethanol (PubChem CID 23585356) has the molecular formula C22H19Cl2F2N3O and a molecular weight of 450.32 g/mol. Its IUPAC name is (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-pyridin-3-ylethanol.

Molecular Properties

Compound Name(1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-pyridin-3-ylethanol
PubChem CID23585356
Molecular FormulaC22H19Cl2F2N3O
Molecular Weight450.32 g/mol
Exact Mass449.09
IUPAC Name(1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-pyridin-3-ylethanol
SMILESO[C@H](c1cccnc1-c1cc(Cl)cc(Cl)c1)[C@H](c1cccnc1)N1CCC(F)(F)C1
InChIInChI=1S/C22H19Cl2F2N3O/c23-16-9-15(10-17(24)11-16)19-18(4-2-7-28-19)21(30)20(14-3-1-6-27-12-14)29-8-5-22(25,26)13-29/h1-4,6-7,9-12,20-21,30H,5,8,13H2/t20-,21+/m0/s1
InChIKeyJHBWBOVAWYMUAQ-LEWJYISDSA-N
XLogP5.57
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.32
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-pyridin-3-ylethanol?
The IUPAC name of (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-pyridin-3-ylethanol (CID 23585356) is (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-pyridin-3-ylethanol.
What is the SMILES notation for (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-pyridin-3-ylethanol?
The canonical SMILES for (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-pyridin-3-ylethanol is O[C@H](c1cccnc1-c1cc(Cl)cc(Cl)c1)[C@H](c1cccnc1)N1CCC(F)(F)C1.
What is the InChIKey of (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-pyridin-3-ylethanol?
The InChIKey is JHBWBOVAWYMUAQ-LEWJYISDSA-N. The full InChI is InChI=1S/C22H19Cl2F2N3O/c23-16-9-15(10-17(24)11-16)19-18(4-2-7-28-19)21(30)20(14-3-1-6-27-12-14)29-8-5-22(25,26)13-29/h1-4,6-7,9-12,20-21,30H,5,8,13H2/t20-,21+/m0/s1.
What are the key properties of (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-pyridin-3-ylethanol?
(1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-pyridin-3-ylethanol has a molecular weight of 450.32 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-(3,3-difluoropyrrolidin-1-yl)-2-pyridin-3-ylethanol is sourced from PubChem (CID 23585356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).