5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine

C20H21ClFN5O2 — CID 146238444

IUPAC5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCOCc1nnc(N2CCC(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIInChI=1S/C20H21ClFN5O2/c1-28-12-18-24-25-20(27(18)15-4-6-19(29-2)23-10-15)26-8-7-13(11-26)16-5-3-14(22)9-17(16)21/h3-6,9-10,13H,7-8,11-12H2,1-2H3
InChIKeyRSCIYXYYCBHILF-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.60
Rot. Bonds6

About 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine

5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (PubChem CID 146238444) has the molecular formula C20H21ClFN5O2 and a molecular weight of 417.87 g/mol. Its IUPAC name is 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
PubChem CID146238444
Molecular FormulaC20H21ClFN5O2
Molecular Weight417.87 g/mol
Exact Mass417.14
IUPAC Name5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCOCc1nnc(N2CCC(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIInChI=1S/C20H21ClFN5O2/c1-28-12-18-24-25-20(27(18)15-4-6-19(29-2)23-10-15)26-8-7-13(11-26)16-5-3-14(22)9-17(16)21/h3-6,9-10,13H,7-8,11-12H2,1-2H3
InChIKeyRSCIYXYYCBHILF-UHFFFAOYSA-N
XLogP3.60
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The IUPAC name of 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (CID 146238444) is 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.
What is the SMILES notation for 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The canonical SMILES for 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is COCc1nnc(N2CCC(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1.
What is the InChIKey of 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The InChIKey is RSCIYXYYCBHILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O2/c1-28-12-18-24-25-20(27(18)15-4-6-19(29-2)23-10-15)26-8-7-13(11-26)16-5-3-14(22)9-17(16)21/h3-6,9-10,13H,7-8,11-12H2,1-2H3.
What are the key properties of 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine has a molecular weight of 417.87 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is sourced from PubChem (CID 146238444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).