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

C20H21ClFN5O — CID 135192958

IUPAC5-[3-[(3S)-3-(2-chloro-4-fluorophenyl)-3-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCOc1ccc(-n2c(C)nnc2N2CC[C@@](C)(c3ccc(F)cc3Cl)C2)cn1
InChIInChI=1S/C20H21ClFN5O/c1-13-24-25-19(27(13)15-5-7-18(28-3)23-11-15)26-9-8-20(2,12-26)16-6-4-14(22)10-17(16)21/h4-7,10-11H,8-9,12H2,1-3H3/t20-/m1/s1
InChIKeyVWIJWBCSWIOHHJ-HXUWFJFHSA-N
MW401.87 g/mol
LogP3.94
Rot. Bonds4

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

5-[3-[(3S)-3-(2-chloro-4-fluorophenyl)-3-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine (PubChem CID 135192958) has the molecular formula C20H21ClFN5O and a molecular weight of 401.87 g/mol. Its IUPAC name is 5-[3-[(3S)-3-(2-chloro-4-fluorophenyl)-3-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[3-[(3S)-3-(2-chloro-4-fluorophenyl)-3-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine
PubChem CID135192958
Molecular FormulaC20H21ClFN5O
Molecular Weight401.87 g/mol
Exact Mass401.14
IUPAC Name5-[3-[(3S)-3-(2-chloro-4-fluorophenyl)-3-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCOc1ccc(-n2c(C)nnc2N2CC[C@@](C)(c3ccc(F)cc3Cl)C2)cn1
InChIInChI=1S/C20H21ClFN5O/c1-13-24-25-19(27(13)15-5-7-18(28-3)23-11-15)26-9-8-20(2,12-26)16-6-4-14(22)10-17(16)21/h4-7,10-11H,8-9,12H2,1-3H3/t20-/m1/s1
InChIKeyVWIJWBCSWIOHHJ-HXUWFJFHSA-N
XLogP3.94
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3S)-3-(2-chloro-4-fluorophenyl)-3-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine?
The IUPAC name of 5-[3-[(3S)-3-(2-chloro-4-fluorophenyl)-3-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine (CID 135192958) is 5-[3-[(3S)-3-(2-chloro-4-fluorophenyl)-3-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine.
What is the SMILES notation for 5-[3-[(3S)-3-(2-chloro-4-fluorophenyl)-3-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine?
The canonical SMILES for 5-[3-[(3S)-3-(2-chloro-4-fluorophenyl)-3-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine is COc1ccc(-n2c(C)nnc2N2CC[C@@](C)(c3ccc(F)cc3Cl)C2)cn1.
What is the InChIKey of 5-[3-[(3S)-3-(2-chloro-4-fluorophenyl)-3-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine?
The InChIKey is VWIJWBCSWIOHHJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21ClFN5O/c1-13-24-25-19(27(13)15-5-7-18(28-3)23-11-15)26-9-8-20(2,12-26)16-6-4-14(22)10-17(16)21/h4-7,10-11H,8-9,12H2,1-3H3/t20-/m1/s1.
What are the key properties of 5-[3-[(3S)-3-(2-chloro-4-fluorophenyl)-3-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine?
5-[3-[(3S)-3-(2-chloro-4-fluorophenyl)-3-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine has a molecular weight of 401.87 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3S)-3-(2-chloro-4-fluorophenyl)-3-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine is sourced from PubChem (CID 135192958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).