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

C21H23ClFN5O2 — CID 147490798

IUPAC5-[3-[(4R)-3-(2-chloro-3-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCOCc1nnc(N2CC(c3cccc(F)c3Cl)[C@@H](C)C2)n1-c1ccc(OC)nc1
InChIInChI=1S/C21H23ClFN5O2/c1-13-10-27(11-16(13)15-5-4-6-17(23)20(15)22)21-26-25-18(12-29-2)28(21)14-7-8-19(30-3)24-9-14/h4-9,13,16H,10-12H2,1-3H3/t13-,16?/m0/s1
InChIKeyFFMIPODOIOHIEM-KNVGNIICSA-N
MW431.90 g/mol
LogP3.85
Rot. Bonds6

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

5-[3-[(4R)-3-(2-chloro-3-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (PubChem CID 147490798) has the molecular formula C21H23ClFN5O2 and a molecular weight of 431.90 g/mol. Its IUPAC name is 5-[3-[(4R)-3-(2-chloro-3-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[3-[(4R)-3-(2-chloro-3-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
PubChem CID147490798
Molecular FormulaC21H23ClFN5O2
Molecular Weight431.90 g/mol
Exact Mass431.15
IUPAC Name5-[3-[(4R)-3-(2-chloro-3-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCOCc1nnc(N2CC(c3cccc(F)c3Cl)[C@@H](C)C2)n1-c1ccc(OC)nc1
InChIInChI=1S/C21H23ClFN5O2/c1-13-10-27(11-16(13)15-5-4-6-17(23)20(15)22)21-26-25-18(12-29-2)28(21)14-7-8-19(30-3)24-9-14/h4-9,13,16H,10-12H2,1-3H3/t13-,16?/m0/s1
InChIKeyFFMIPODOIOHIEM-KNVGNIICSA-N
XLogP3.85
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4R)-3-(2-chloro-3-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The IUPAC name of 5-[3-[(4R)-3-(2-chloro-3-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (CID 147490798) is 5-[3-[(4R)-3-(2-chloro-3-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.
What is the SMILES notation for 5-[3-[(4R)-3-(2-chloro-3-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The canonical SMILES for 5-[3-[(4R)-3-(2-chloro-3-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is COCc1nnc(N2CC(c3cccc(F)c3Cl)[C@@H](C)C2)n1-c1ccc(OC)nc1.
What is the InChIKey of 5-[3-[(4R)-3-(2-chloro-3-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The InChIKey is FFMIPODOIOHIEM-KNVGNIICSA-N. The full InChI is InChI=1S/C21H23ClFN5O2/c1-13-10-27(11-16(13)15-5-4-6-17(23)20(15)22)21-26-25-18(12-29-2)28(21)14-7-8-19(30-3)24-9-14/h4-9,13,16H,10-12H2,1-3H3/t13-,16?/m0/s1.
What are the key properties of 5-[3-[(4R)-3-(2-chloro-3-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
5-[3-[(4R)-3-(2-chloro-3-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine has a molecular weight of 431.90 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4R)-3-(2-chloro-3-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is sourced from PubChem (CID 147490798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).