trans-(1S,2S)-2-[2-fluoro-3-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]phenyl]cyclopropane-1-carboxylic acid

C20H18FN3O3 — CID 147678875

IUPACtrans-(1S,2S)-2-[2-fluoro-3-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1c1cccc(CCOc2ccc(-c3ccn[nH]3)nc2)c1F
InChIInChI=1S/C20H18FN3O3/c21-19-12(2-1-3-14(19)15-10-16(15)20(25)26)7-9-27-13-4-5-17(22-11-13)18-6-8-23-24-18/h1-6,8,11,15-16H,7,9-10H2,(H,23,24)(H,25,26)/t15-,16+/m1/s1
InChIKeyGOSBQLCWTODJTJ-CVEARBPZSA-N
MW367.38 g/mol
LogP3.42
Rot. Bonds7

About trans-(1S,2S)-2-[2-fluoro-3-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]phenyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[2-fluoro-3-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 147678875) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is trans-(1S,2S)-2-[2-fluoro-3-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[2-fluoro-3-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID147678875
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Nametrans-(1S,2S)-2-[2-fluoro-3-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1c1cccc(CCOc2ccc(-c3ccn[nH]3)nc2)c1F
InChIInChI=1S/C20H18FN3O3/c21-19-12(2-1-3-14(19)15-10-16(15)20(25)26)7-9-27-13-4-5-17(22-11-13)18-6-8-23-24-18/h1-6,8,11,15-16H,7,9-10H2,(H,23,24)(H,25,26)/t15-,16+/m1/s1
InChIKeyGOSBQLCWTODJTJ-CVEARBPZSA-N
XLogP3.42
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[2-fluoro-3-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[2-fluoro-3-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]phenyl]cyclopropane-1-carboxylic acid (CID 147678875) is trans-(1S,2S)-2-[2-fluoro-3-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[2-fluoro-3-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[2-fluoro-3-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]phenyl]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@@H]1c1cccc(CCOc2ccc(-c3ccn[nH]3)nc2)c1F.
What is the InChIKey of trans-(1S,2S)-2-[2-fluoro-3-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is GOSBQLCWTODJTJ-CVEARBPZSA-N. The full InChI is InChI=1S/C20H18FN3O3/c21-19-12(2-1-3-14(19)15-10-16(15)20(25)26)7-9-27-13-4-5-17(22-11-13)18-6-8-23-24-18/h1-6,8,11,15-16H,7,9-10H2,(H,23,24)(H,25,26)/t15-,16+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[2-fluoro-3-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]phenyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[2-fluoro-3-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 367.38 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[2-fluoro-3-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 147678875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).