(1S,3R)-3-(2-aminoethoxy)-7-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-7-azaspiro[3.5]nonan-1-ol

C20H27FN4O2 — CID 133139128

IUPAC(1S,3R)-3-(2-aminoethoxy)-7-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-7-azaspiro[3.5]nonan-1-ol
SMILESNCCO[C@@H]1C[C@H](O)C12CCN(Cc1cc(F)ccc1-n1cccn1)CC2
InChIInChI=1S/C20H27FN4O2/c21-16-2-3-17(25-8-1-7-23-25)15(12-16)14-24-9-4-20(5-10-24)18(26)13-19(20)27-11-6-22/h1-3,7-8,12,18-19,26H,4-6,9-11,13-14,22H2/t18-,19+/m0/s1
InChIKeyYHNRLRAHULZTFZ-RBUKOAKNSA-N
MW374.46 g/mol
LogP1.70
Rot. Bonds6

About (1S,3R)-3-(2-aminoethoxy)-7-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-7-azaspiro[3.5]nonan-1-ol

(1S,3R)-3-(2-aminoethoxy)-7-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-7-azaspiro[3.5]nonan-1-ol (PubChem CID 133139128) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is (1S,3R)-3-(2-aminoethoxy)-7-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-7-azaspiro[3.5]nonan-1-ol.

Molecular Properties

Compound Name(1S,3R)-3-(2-aminoethoxy)-7-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-7-azaspiro[3.5]nonan-1-ol
PubChem CID133139128
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name(1S,3R)-3-(2-aminoethoxy)-7-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-7-azaspiro[3.5]nonan-1-ol
SMILESNCCO[C@@H]1C[C@H](O)C12CCN(Cc1cc(F)ccc1-n1cccn1)CC2
InChIInChI=1S/C20H27FN4O2/c21-16-2-3-17(25-8-1-7-23-25)15(12-16)14-24-9-4-20(5-10-24)18(26)13-19(20)27-11-6-22/h1-3,7-8,12,18-19,26H,4-6,9-11,13-14,22H2/t18-,19+/m0/s1
InChIKeyYHNRLRAHULZTFZ-RBUKOAKNSA-N
XLogP1.70
TPSA76.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

3-(2-aminoethoxy)-7-(pyridin-3-ylmethyl)-7-azaspiro[3.5]nonan-1-ol
CID 78086171
1-[1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]ethane-1,2-diol
CID 137341336
(3S,4S)-1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135113021
1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-fluorophenyl)propan-1-one
CID 72938779
(1R,3S)-3-(2-aminoethoxy)-7-[(5-phenylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
CID 70771488
2-[4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1-methylpiperazin-2-yl]ethanol
CID 45179635
4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-2,6-dimethylmorpholine
CID 156608964
[1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]-thiophen-2-ylmethanol
CID 131904673
2-[(2R)-4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1-propan-2-ylpiperazin-2-yl]ethanol
CID 98588112
(1S,3R)-7-[(4-fluoro-3-methoxyphenyl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
CID 133130472
(1R,3S)-3-(2-aminoethoxy)-7-[(5-cyclohexylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol;dihydrochloride
CID 154896596
1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 70726740

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-(2-aminoethoxy)-7-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-7-azaspiro[3.5]nonan-1-ol?
The IUPAC name of (1S,3R)-3-(2-aminoethoxy)-7-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-7-azaspiro[3.5]nonan-1-ol (CID 133139128) is (1S,3R)-3-(2-aminoethoxy)-7-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-7-azaspiro[3.5]nonan-1-ol.
What is the SMILES notation for (1S,3R)-3-(2-aminoethoxy)-7-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-7-azaspiro[3.5]nonan-1-ol?
The canonical SMILES for (1S,3R)-3-(2-aminoethoxy)-7-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-7-azaspiro[3.5]nonan-1-ol is NCCO[C@@H]1C[C@H](O)C12CCN(Cc1cc(F)ccc1-n1cccn1)CC2.
What is the InChIKey of (1S,3R)-3-(2-aminoethoxy)-7-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-7-azaspiro[3.5]nonan-1-ol?
The InChIKey is YHNRLRAHULZTFZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H27FN4O2/c21-16-2-3-17(25-8-1-7-23-25)15(12-16)14-24-9-4-20(5-10-24)18(26)13-19(20)27-11-6-22/h1-3,7-8,12,18-19,26H,4-6,9-11,13-14,22H2/t18-,19+/m0/s1.
What are the key properties of (1S,3R)-3-(2-aminoethoxy)-7-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-7-azaspiro[3.5]nonan-1-ol?
(1S,3R)-3-(2-aminoethoxy)-7-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-7-azaspiro[3.5]nonan-1-ol has a molecular weight of 374.46 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-(2-aminoethoxy)-7-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-7-azaspiro[3.5]nonan-1-ol is sourced from PubChem (CID 133139128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).