1-(5-fluoro-2-pyridinyl)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]methyl]pyrrolidin-3-ol

C22H30FN3O4 — CID 132778658

IUPAC1-(5-fluoro-2-pyridinyl)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]methyl]pyrrolidin-3-ol
SMILESCOCCOc1cc(CN(C)CC2(O)CCN(c3ccc(F)cn3)C2)ccc1OC
InChIInChI=1S/C22H30FN3O4/c1-25(14-17-4-6-19(29-3)20(12-17)30-11-10-28-2)15-22(27)8-9-26(16-22)21-7-5-18(23)13-24-21/h4-7,12-13,27H,8-11,14-16H2,1-3H3
InChIKeyBZZZAOMPBFNOFM-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.33
Rot. Bonds10

About 1-(5-fluoro-2-pyridinyl)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]methyl]pyrrolidin-3-ol

1-(5-fluoro-2-pyridinyl)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]methyl]pyrrolidin-3-ol (PubChem CID 132778658) has the molecular formula C22H30FN3O4 and a molecular weight of 419.50 g/mol. Its IUPAC name is 1-(5-fluoro-2-pyridinyl)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(5-fluoro-2-pyridinyl)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]methyl]pyrrolidin-3-ol
PubChem CID132778658
Molecular FormulaC22H30FN3O4
Molecular Weight419.50 g/mol
Exact Mass419.22
IUPAC Name1-(5-fluoro-2-pyridinyl)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]methyl]pyrrolidin-3-ol
SMILESCOCCOc1cc(CN(C)CC2(O)CCN(c3ccc(F)cn3)C2)ccc1OC
InChIInChI=1S/C22H30FN3O4/c1-25(14-17-4-6-19(29-3)20(12-17)30-11-10-28-2)15-22(27)8-9-26(16-22)21-7-5-18(23)13-24-21/h4-7,12-13,27H,8-11,14-16H2,1-3H3
InChIKeyBZZZAOMPBFNOFM-UHFFFAOYSA-N
XLogP2.33
TPSA67.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-pyridinyl)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-(5-fluoro-2-pyridinyl)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]methyl]pyrrolidin-3-ol (CID 132778658) is 1-(5-fluoro-2-pyridinyl)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-(5-fluoro-2-pyridinyl)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-(5-fluoro-2-pyridinyl)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]methyl]pyrrolidin-3-ol is COCCOc1cc(CN(C)CC2(O)CCN(c3ccc(F)cn3)C2)ccc1OC.
What is the InChIKey of 1-(5-fluoro-2-pyridinyl)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]methyl]pyrrolidin-3-ol?
The InChIKey is BZZZAOMPBFNOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O4/c1-25(14-17-4-6-19(29-3)20(12-17)30-11-10-28-2)15-22(27)8-9-26(16-22)21-7-5-18(23)13-24-21/h4-7,12-13,27H,8-11,14-16H2,1-3H3.
What are the key properties of 1-(5-fluoro-2-pyridinyl)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]methyl]pyrrolidin-3-ol?
1-(5-fluoro-2-pyridinyl)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]methyl]pyrrolidin-3-ol has a molecular weight of 419.50 g/mol, XLogP of 2.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-pyridinyl)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 132778658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).