5-[3-[(3R)-3-(4-fluoro-2-methylphenoxy)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine

C21H24FN5O3 — CID 46225080

IUPAC5-[3-[(3R)-3-(4-fluoro-2-methylphenoxy)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCOCc1nnc(N2CC[C@@H](Oc3ccc(F)cc3C)C2)n1-c1ccc(OC)nc1
InChIInChI=1S/C21H24FN5O3/c1-14-10-15(22)4-6-18(14)30-17-8-9-26(12-17)21-25-24-19(13-28-2)27(21)16-5-7-20(29-3)23-11-16/h4-7,10-11,17H,8-9,12-13H2,1-3H3/t17-/m1/s1
InChIKeyPEQYLPNRGBWXGI-QGZVFWFLSA-N
MW413.45 g/mol
LogP2.92
Rot. Bonds7

About 5-[3-[(3R)-3-(4-fluoro-2-methylphenoxy)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine

5-[3-[(3R)-3-(4-fluoro-2-methylphenoxy)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (PubChem CID 46225080) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is 5-[3-[(3R)-3-(4-fluoro-2-methylphenoxy)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[3-[(3R)-3-(4-fluoro-2-methylphenoxy)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
PubChem CID46225080
Molecular FormulaC21H24FN5O3
Molecular Weight413.45 g/mol
Exact Mass413.19
IUPAC Name5-[3-[(3R)-3-(4-fluoro-2-methylphenoxy)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCOCc1nnc(N2CC[C@@H](Oc3ccc(F)cc3C)C2)n1-c1ccc(OC)nc1
InChIInChI=1S/C21H24FN5O3/c1-14-10-15(22)4-6-18(14)30-17-8-9-26(12-17)21-25-24-19(13-28-2)27(21)16-5-7-20(29-3)23-11-16/h4-7,10-11,17H,8-9,12-13H2,1-3H3/t17-/m1/s1
InChIKeyPEQYLPNRGBWXGI-QGZVFWFLSA-N
XLogP2.92
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Cligosiban
CID 11683187
3-[3-(4-Imidazol-1-yl-phenoxy)-propyl]-pyridine
CID 44341278
3-[(1r)-1-(5-Fluoro-2-Methoxyphenyl)ethoxy]-5-(1-Methyl-1h-1,2,3-Triazol-5-Yl)pyridin-2-Amine
CID 67467779
US10399985, Example 36
CID 118288233
US10399985, Example 41
CID 118288257
US10399985, Example 45
CID 122693993
(1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
CID 135192983
7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-3-phenylpyrazolo[1,5-d][1,2,4]triazine
CID 9865768
5-(3-(4-(3,5-difluoro-2-methylphenoxy)piperidin-1-yl)-5-methyl-4H-1,2,4-triazol-4-yl)-2-methoxypyridine
CID 46225048
10-[(1R)-1-(4-tert-butylpiperazin-1-yl)ethyl]-9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 68312763
US10399985, Example 42
CID 118278135
US10399985, Example 35
CID 118278137

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3R)-3-(4-fluoro-2-methylphenoxy)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The IUPAC name of 5-[3-[(3R)-3-(4-fluoro-2-methylphenoxy)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (CID 46225080) is 5-[3-[(3R)-3-(4-fluoro-2-methylphenoxy)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.
What is the SMILES notation for 5-[3-[(3R)-3-(4-fluoro-2-methylphenoxy)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The canonical SMILES for 5-[3-[(3R)-3-(4-fluoro-2-methylphenoxy)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is COCc1nnc(N2CC[C@@H](Oc3ccc(F)cc3C)C2)n1-c1ccc(OC)nc1.
What is the InChIKey of 5-[3-[(3R)-3-(4-fluoro-2-methylphenoxy)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The InChIKey is PEQYLPNRGBWXGI-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24FN5O3/c1-14-10-15(22)4-6-18(14)30-17-8-9-26(12-17)21-25-24-19(13-28-2)27(21)16-5-7-20(29-3)23-11-16/h4-7,10-11,17H,8-9,12-13H2,1-3H3/t17-/m1/s1.
What are the key properties of 5-[3-[(3R)-3-(4-fluoro-2-methylphenoxy)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
5-[3-[(3R)-3-(4-fluoro-2-methylphenoxy)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine has a molecular weight of 413.45 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3R)-3-(4-fluoro-2-methylphenoxy)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is sourced from PubChem (CID 46225080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).