4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]benzonitrile

C24H19Cl2F2N3O — CID 23585412

IUPAC4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]benzonitrile
SMILESN#Cc1ccc([C@@H]([C@H](O)c2cccnc2-c2cc(Cl)cc(Cl)c2)N2CCC(F)(F)C2)cc1
InChIInChI=1S/C24H19Cl2F2N3O/c25-18-10-17(11-19(26)12-18)21-20(2-1-8-30-21)23(32)22(31-9-7-24(27,28)14-31)16-5-3-15(13-29)4-6-16/h1-6,8,10-12,22-23,32H,7,9,14H2/t22-,23+/m0/s1
InChIKeyPLZCPXOUYKNRMK-XZOQPEGZSA-N
MW474.34 g/mol
LogP6.04
Rot. Bonds5

About 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]benzonitrile

4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]benzonitrile (PubChem CID 23585412) has the molecular formula C24H19Cl2F2N3O and a molecular weight of 474.34 g/mol. Its IUPAC name is 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]benzonitrile
PubChem CID23585412
Molecular FormulaC24H19Cl2F2N3O
Molecular Weight474.34 g/mol
Exact Mass473.09
IUPAC Name4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]benzonitrile
SMILESN#Cc1ccc([C@@H]([C@H](O)c2cccnc2-c2cc(Cl)cc(Cl)c2)N2CCC(F)(F)C2)cc1
InChIInChI=1S/C24H19Cl2F2N3O/c25-18-10-17(11-19(26)12-18)21-20(2-1-8-30-21)23(32)22(31-9-7-24(27,28)14-31)16-5-3-15(13-29)4-6-16/h1-6,8,10-12,22-23,32H,7,9,14H2/t22-,23+/m0/s1
InChIKeyPLZCPXOUYKNRMK-XZOQPEGZSA-N
XLogP6.04
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.34
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]benzonitrile?
The IUPAC name of 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]benzonitrile (CID 23585412) is 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]benzonitrile?
The canonical SMILES for 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]benzonitrile is N#Cc1ccc([C@@H]([C@H](O)c2cccnc2-c2cc(Cl)cc(Cl)c2)N2CCC(F)(F)C2)cc1.
What is the InChIKey of 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]benzonitrile?
The InChIKey is PLZCPXOUYKNRMK-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H19Cl2F2N3O/c25-18-10-17(11-19(26)12-18)21-20(2-1-8-30-21)23(32)22(31-9-7-24(27,28)14-31)16-5-3-15(13-29)4-6-16/h1-6,8,10-12,22-23,32H,7,9,14H2/t22-,23+/m0/s1.
What are the key properties of 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]benzonitrile?
4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]benzonitrile has a molecular weight of 474.34 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]benzonitrile is sourced from PubChem (CID 23585412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).