(S)-(5-fluoro-3-pyridinyl)-[(2R,5R)-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol;dihydrochloride

C18H23Cl2FN2O2 — CID 171782598

IUPAC(S)-(5-fluoro-3-pyridinyl)-[(2R,5R)-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol;dihydrochloride
SMILESCOc1ccc(C[C@H]2CC[C@H]([C@@H](O)c3cncc(F)c3)N2)cc1.Cl.Cl
InChIInChI=1S/C18H21FN2O2.2ClH/c1-23-16-5-2-12(3-6-16)8-15-4-7-17(21-15)18(22)13-9-14(19)11-20-10-13;;/h2-3,5-6,9-11,15,17-18,21-22H,4,7-8H2,1H3;2*1H/t15-,17-,18+;;/m1../s1
InChIKeyJJZUGDAZJRLTKZ-WTNPRHRDSA-N
MW389.30 g/mol
LogP3.47
Rot. Bonds5

About (S)-(5-fluoro-3-pyridinyl)-[(2R,5R)-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol;dihydrochloride

(S)-(5-fluoro-3-pyridinyl)-[(2R,5R)-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol;dihydrochloride (PubChem CID 171782598) has the molecular formula C18H23Cl2FN2O2 and a molecular weight of 389.30 g/mol. Its IUPAC name is (S)-(5-fluoro-3-pyridinyl)-[(2R,5R)-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol;dihydrochloride.

Molecular Properties

Compound Name(S)-(5-fluoro-3-pyridinyl)-[(2R,5R)-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol;dihydrochloride
PubChem CID171782598
Molecular FormulaC18H23Cl2FN2O2
Molecular Weight389.30 g/mol
Exact Mass388.11
IUPAC Name(S)-(5-fluoro-3-pyridinyl)-[(2R,5R)-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol;dihydrochloride
SMILESCOc1ccc(C[C@H]2CC[C@H]([C@@H](O)c3cncc(F)c3)N2)cc1.Cl.Cl
InChIInChI=1S/C18H21FN2O2.2ClH/c1-23-16-5-2-12(3-6-16)8-15-4-7-17(21-15)18(22)13-9-14(19)11-20-10-13;;/h2-3,5-6,9-11,15,17-18,21-22H,4,7-8H2,1H3;2*1H/t15-,17-,18+;;/m1../s1
InChIKeyJJZUGDAZJRLTKZ-WTNPRHRDSA-N
XLogP3.47
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (S)-(5-fluoro-3-pyridinyl)-[(2R,5R)-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol;dihydrochloride?
The IUPAC name of (S)-(5-fluoro-3-pyridinyl)-[(2R,5R)-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol;dihydrochloride (CID 171782598) is (S)-(5-fluoro-3-pyridinyl)-[(2R,5R)-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol;dihydrochloride.
What is the SMILES notation for (S)-(5-fluoro-3-pyridinyl)-[(2R,5R)-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol;dihydrochloride?
The canonical SMILES for (S)-(5-fluoro-3-pyridinyl)-[(2R,5R)-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol;dihydrochloride is COc1ccc(C[C@H]2CC[C@H]([C@@H](O)c3cncc(F)c3)N2)cc1.Cl.Cl.
What is the InChIKey of (S)-(5-fluoro-3-pyridinyl)-[(2R,5R)-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol;dihydrochloride?
The InChIKey is JJZUGDAZJRLTKZ-WTNPRHRDSA-N. The full InChI is InChI=1S/C18H21FN2O2.2ClH/c1-23-16-5-2-12(3-6-16)8-15-4-7-17(21-15)18(22)13-9-14(19)11-20-10-13;;/h2-3,5-6,9-11,15,17-18,21-22H,4,7-8H2,1H3;2*1H/t15-,17-,18+;;/m1../s1.
What are the key properties of (S)-(5-fluoro-3-pyridinyl)-[(2R,5R)-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol;dihydrochloride?
(S)-(5-fluoro-3-pyridinyl)-[(2R,5R)-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol;dihydrochloride has a molecular weight of 389.30 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(5-fluoro-3-pyridinyl)-[(2R,5R)-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol;dihydrochloride is sourced from PubChem (CID 171782598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).