(3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-1-[5-fluoro-6-(3-hydroxyhex-5-enyl)-3-pyridinyl]-2-methylpyrrolidin-2-ol

C25H32FN3O4 — CID 167004121

IUPAC(3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-1-[5-fluoro-6-(3-hydroxyhex-5-enyl)-3-pyridinyl]-2-methylpyrrolidin-2-ol
SMILESC=CCC(O)CCc1ncc(N2CC[C@@H](Oc3ccc(OCC4CC4)nc3)C2(C)O)cc1F
InChIInChI=1S/C25H32FN3O4/c1-3-4-19(30)7-9-22-21(26)13-18(14-27-22)29-12-11-23(25(29,2)31)33-20-8-10-24(28-15-20)32-16-17-5-6-17/h3,8,10,13-15,17,19,23,30-31H,1,4-7,9,11-12,16H2,2H3/t19?,23-,25?/m1/s1
InChIKeyIRYPDQYRXVKUTI-UXVFNKRRSA-N
MW457.55 g/mol
LogP3.64
Rot. Bonds11

About (3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-1-[5-fluoro-6-(3-hydroxyhex-5-enyl)-3-pyridinyl]-2-methylpyrrolidin-2-ol

(3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-1-[5-fluoro-6-(3-hydroxyhex-5-enyl)-3-pyridinyl]-2-methylpyrrolidin-2-ol (PubChem CID 167004121) has the molecular formula C25H32FN3O4 and a molecular weight of 457.55 g/mol. Its IUPAC name is (3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-1-[5-fluoro-6-(3-hydroxyhex-5-enyl)-3-pyridinyl]-2-methylpyrrolidin-2-ol.

Molecular Properties

Compound Name(3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-1-[5-fluoro-6-(3-hydroxyhex-5-enyl)-3-pyridinyl]-2-methylpyrrolidin-2-ol
PubChem CID167004121
Molecular FormulaC25H32FN3O4
Molecular Weight457.55 g/mol
Exact Mass457.24
IUPAC Name(3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-1-[5-fluoro-6-(3-hydroxyhex-5-enyl)-3-pyridinyl]-2-methylpyrrolidin-2-ol
SMILESC=CCC(O)CCc1ncc(N2CC[C@@H](Oc3ccc(OCC4CC4)nc3)C2(C)O)cc1F
InChIInChI=1S/C25H32FN3O4/c1-3-4-19(30)7-9-22-21(26)13-18(14-27-22)29-12-11-23(25(29,2)31)33-20-8-10-24(28-15-20)32-16-17-5-6-17/h3,8,10,13-15,17,19,23,30-31H,1,4-7,9,11-12,16H2,2H3/t19?,23-,25?/m1/s1
InChIKeyIRYPDQYRXVKUTI-UXVFNKRRSA-N
XLogP3.64
TPSA87.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-1-[5-fluoro-6-(3-hydroxyhex-5-enyl)-3-pyridinyl]-2-methylpyrrolidin-2-ol?
The IUPAC name of (3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-1-[5-fluoro-6-(3-hydroxyhex-5-enyl)-3-pyridinyl]-2-methylpyrrolidin-2-ol (CID 167004121) is (3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-1-[5-fluoro-6-(3-hydroxyhex-5-enyl)-3-pyridinyl]-2-methylpyrrolidin-2-ol.
What is the SMILES notation for (3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-1-[5-fluoro-6-(3-hydroxyhex-5-enyl)-3-pyridinyl]-2-methylpyrrolidin-2-ol?
The canonical SMILES for (3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-1-[5-fluoro-6-(3-hydroxyhex-5-enyl)-3-pyridinyl]-2-methylpyrrolidin-2-ol is C=CCC(O)CCc1ncc(N2CC[C@@H](Oc3ccc(OCC4CC4)nc3)C2(C)O)cc1F.
What is the InChIKey of (3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-1-[5-fluoro-6-(3-hydroxyhex-5-enyl)-3-pyridinyl]-2-methylpyrrolidin-2-ol?
The InChIKey is IRYPDQYRXVKUTI-UXVFNKRRSA-N. The full InChI is InChI=1S/C25H32FN3O4/c1-3-4-19(30)7-9-22-21(26)13-18(14-27-22)29-12-11-23(25(29,2)31)33-20-8-10-24(28-15-20)32-16-17-5-6-17/h3,8,10,13-15,17,19,23,30-31H,1,4-7,9,11-12,16H2,2H3/t19?,23-,25?/m1/s1.
What are the key properties of (3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-1-[5-fluoro-6-(3-hydroxyhex-5-enyl)-3-pyridinyl]-2-methylpyrrolidin-2-ol?
(3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-1-[5-fluoro-6-(3-hydroxyhex-5-enyl)-3-pyridinyl]-2-methylpyrrolidin-2-ol has a molecular weight of 457.55 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-1-[5-fluoro-6-(3-hydroxyhex-5-enyl)-3-pyridinyl]-2-methylpyrrolidin-2-ol is sourced from PubChem (CID 167004121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).