(1S,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[3-fluoro-5-(3-methoxyphenyl)-2-pyridinyl]ethanol

C20H17Cl2FN2O2 — CID 59446328

IUPAC(1S,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[3-fluoro-5-(3-methoxyphenyl)-2-pyridinyl]ethanol
SMILESCOc1cccc(-c2cnc([C@@H](O)[C@@H](N)c3ccc(Cl)c(Cl)c3)c(F)c2)c1
InChIInChI=1S/C20H17Cl2FN2O2/c1-27-14-4-2-3-11(7-14)13-9-17(23)19(25-10-13)20(26)18(24)12-5-6-15(21)16(22)8-12/h2-10,18,20,26H,24H2,1H3/t18-,20-/m0/s1
InChIKeyQRGSXXIGTCZDPX-ICSRJNTNSA-N
MW407.27 g/mol
LogP4.94
Rot. Bonds5

About (1S,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[3-fluoro-5-(3-methoxyphenyl)-2-pyridinyl]ethanol

(1S,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[3-fluoro-5-(3-methoxyphenyl)-2-pyridinyl]ethanol (PubChem CID 59446328) has the molecular formula C20H17Cl2FN2O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is (1S,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[3-fluoro-5-(3-methoxyphenyl)-2-pyridinyl]ethanol.

Molecular Properties

Compound Name(1S,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[3-fluoro-5-(3-methoxyphenyl)-2-pyridinyl]ethanol
PubChem CID59446328
Molecular FormulaC20H17Cl2FN2O2
Molecular Weight407.27 g/mol
Exact Mass406.07
IUPAC Name(1S,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[3-fluoro-5-(3-methoxyphenyl)-2-pyridinyl]ethanol
SMILESCOc1cccc(-c2cnc([C@@H](O)[C@@H](N)c3ccc(Cl)c(Cl)c3)c(F)c2)c1
InChIInChI=1S/C20H17Cl2FN2O2/c1-27-14-4-2-3-11(7-14)13-9-17(23)19(25-10-13)20(26)18(24)12-5-6-15(21)16(22)8-12/h2-10,18,20,26H,24H2,1H3/t18-,20-/m0/s1
InChIKeyQRGSXXIGTCZDPX-ICSRJNTNSA-N
XLogP4.94
TPSA68.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[3-fluoro-5-(3-methoxyphenyl)-2-pyridinyl]ethanol?
The IUPAC name of (1S,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[3-fluoro-5-(3-methoxyphenyl)-2-pyridinyl]ethanol (CID 59446328) is (1S,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[3-fluoro-5-(3-methoxyphenyl)-2-pyridinyl]ethanol.
What is the SMILES notation for (1S,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[3-fluoro-5-(3-methoxyphenyl)-2-pyridinyl]ethanol?
The canonical SMILES for (1S,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[3-fluoro-5-(3-methoxyphenyl)-2-pyridinyl]ethanol is COc1cccc(-c2cnc([C@@H](O)[C@@H](N)c3ccc(Cl)c(Cl)c3)c(F)c2)c1.
What is the InChIKey of (1S,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[3-fluoro-5-(3-methoxyphenyl)-2-pyridinyl]ethanol?
The InChIKey is QRGSXXIGTCZDPX-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H17Cl2FN2O2/c1-27-14-4-2-3-11(7-14)13-9-17(23)19(25-10-13)20(26)18(24)12-5-6-15(21)16(22)8-12/h2-10,18,20,26H,24H2,1H3/t18-,20-/m0/s1.
What are the key properties of (1S,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[3-fluoro-5-(3-methoxyphenyl)-2-pyridinyl]ethanol?
(1S,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[3-fluoro-5-(3-methoxyphenyl)-2-pyridinyl]ethanol has a molecular weight of 407.27 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[3-fluoro-5-(3-methoxyphenyl)-2-pyridinyl]ethanol is sourced from PubChem (CID 59446328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).