(1S)-1-(4-fluorophenyl)-2-[(2S)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]ethanol

C18H22FN3O2 — CID 125141846

IUPAC(1S)-1-(4-fluorophenyl)-2-[(2S)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]ethanol
SMILESCOc1ccc(CN2CCC[C@H]2C[C@H](O)c2ccc(F)cc2)nn1
InChIInChI=1S/C18H22FN3O2/c1-24-18-9-8-15(20-21-18)12-22-10-2-3-16(22)11-17(23)13-4-6-14(19)7-5-13/h4-9,16-17,23H,2-3,10-12H2,1H3/t16-,17-/m0/s1
InChIKeyJMXPHNOJVKGWKF-IRXDYDNUSA-N
MW331.39 g/mol
LogP2.71
Rot. Bonds6

About (1S)-1-(4-fluorophenyl)-2-[(2S)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]ethanol

(1S)-1-(4-fluorophenyl)-2-[(2S)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]ethanol (PubChem CID 125141846) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-2-[(2S)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-2-[(2S)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]ethanol
PubChem CID125141846
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name(1S)-1-(4-fluorophenyl)-2-[(2S)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]ethanol
SMILESCOc1ccc(CN2CCC[C@H]2C[C@H](O)c2ccc(F)cc2)nn1
InChIInChI=1S/C18H22FN3O2/c1-24-18-9-8-15(20-21-18)12-22-10-2-3-16(22)11-17(23)13-4-6-14(19)7-5-13/h4-9,16-17,23H,2-3,10-12H2,1H3/t16-,17-/m0/s1
InChIKeyJMXPHNOJVKGWKF-IRXDYDNUSA-N
XLogP2.71
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(4-fluorophenyl)-2-[(2R)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]ethanol
CID 125141845
(1S)-2-[(2R)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]-1-thiophen-2-ylethanol
CID 125142004
(1R)-1-(4-fluorophenyl)-2-[(2S)-1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-yl]ethanol
CID 124737079
(1R)-2-[(2S)-1-benzylpiperidin-2-yl]-1-(4-fluorophenyl)ethanol
CID 125487473
1-(4-fluorophenyl)-2-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]ethanol
CID 110009563
(1R)-1-(4-fluorophenyl)-2-[(2R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]ethanol
CID 125135571
2-[1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanol
CID 133472875
2-[1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-2-yl]-1-phenylethanol
CID 71869510
1-(4-fluorophenyl)-2-[1-[(3-methylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]ethanol
CID 120901751
1-(4-fluorophenyl)-2-[1-[(3-methylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]ethanol;hydrochloride
CID 120901750
(1R)-1-(4-fluorophenyl)-2-[(2R)-1-[(1S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrrolidin-2-yl]ethanol
CID 125141904
(1S)-1-(4-fluorophenyl)-2-[(2R)-1-[(1S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrrolidin-2-yl]ethanol
CID 125141907

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-2-[(2S)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]ethanol?
The IUPAC name of (1S)-1-(4-fluorophenyl)-2-[(2S)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]ethanol (CID 125141846) is (1S)-1-(4-fluorophenyl)-2-[(2S)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]ethanol.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-2-[(2S)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]ethanol?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-2-[(2S)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]ethanol is COc1ccc(CN2CCC[C@H]2C[C@H](O)c2ccc(F)cc2)nn1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-2-[(2S)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]ethanol?
The InChIKey is JMXPHNOJVKGWKF-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-24-18-9-8-15(20-21-18)12-22-10-2-3-16(22)11-17(23)13-4-6-14(19)7-5-13/h4-9,16-17,23H,2-3,10-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-2-[(2S)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]ethanol?
(1S)-1-(4-fluorophenyl)-2-[(2S)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]ethanol has a molecular weight of 331.39 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-2-[(2S)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 125141846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).