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

C19H19ClFN5O — CID 146238476

IUPAC5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCOc1ccc(-n2c(C)nnc2N2CCC(c3ccc(F)cc3Cl)C2)cn1
InChIInChI=1S/C19H19ClFN5O/c1-12-23-24-19(26(12)15-4-6-18(27-2)22-10-15)25-8-7-13(11-25)16-5-3-14(21)9-17(16)20/h3-6,9-10,13H,7-8,11H2,1-2H3
InChIKeyVKGKXZGQMJKJBT-UHFFFAOYSA-N
MW387.85 g/mol
LogP3.77
Rot. Bonds4

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

5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine (PubChem CID 146238476) has the molecular formula C19H19ClFN5O and a molecular weight of 387.85 g/mol. Its IUPAC name is 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine
PubChem CID146238476
Molecular FormulaC19H19ClFN5O
Molecular Weight387.85 g/mol
Exact Mass387.13
IUPAC Name5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCOc1ccc(-n2c(C)nnc2N2CCC(c3ccc(F)cc3Cl)C2)cn1
InChIInChI=1S/C19H19ClFN5O/c1-12-23-24-19(26(12)15-4-6-18(27-2)22-10-15)25-8-7-13(11-25)16-5-3-14(21)9-17(16)20/h3-6,9-10,13H,7-8,11H2,1-2H3
InChIKeyVKGKXZGQMJKJBT-UHFFFAOYSA-N
XLogP3.77
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine?
The IUPAC name of 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine (CID 146238476) is 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-methyl-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-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine?
The canonical SMILES for 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine is COc1ccc(-n2c(C)nnc2N2CCC(c3ccc(F)cc3Cl)C2)cn1.
What is the InChIKey of 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine?
The InChIKey is VKGKXZGQMJKJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O/c1-12-23-24-19(26(12)15-4-6-18(27-2)22-10-15)25-8-7-13(11-25)16-5-3-14(21)9-17(16)20/h3-6,9-10,13H,7-8,11H2,1-2H3.
What are the key properties of 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine?
5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine has a molecular weight of 387.85 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine is sourced from PubChem (CID 146238476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).