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

C20H21ClFN5O — CID 142391799

IUPAC5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCOc1ccc(-n2c(C)nnc2N2C[C@H](c3ccc(F)cc3Cl)[C@@H](C)C2)cn1
InChIInChI=1S/C20H21ClFN5O/c1-12-10-26(11-17(12)16-6-4-14(22)8-18(16)21)20-25-24-13(2)27(20)15-5-7-19(28-3)23-9-15/h4-9,12,17H,10-11H2,1-3H3/t12-,17-/m0/s1
InChIKeyLWQBVXKEIHDLAV-SJCJKPOMSA-N
MW401.87 g/mol
LogP4.01
Rot. Bonds4

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

5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine (PubChem CID 142391799) has the molecular formula C20H21ClFN5O and a molecular weight of 401.87 g/mol. Its IUPAC name is 5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine
PubChem CID142391799
Molecular FormulaC20H21ClFN5O
Molecular Weight401.87 g/mol
Exact Mass401.14
IUPAC Name5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCOc1ccc(-n2c(C)nnc2N2C[C@H](c3ccc(F)cc3Cl)[C@@H](C)C2)cn1
InChIInChI=1S/C20H21ClFN5O/c1-12-10-26(11-17(12)16-6-4-14(22)8-18(16)21)20-25-24-13(2)27(20)15-5-7-19(28-3)23-9-15/h4-9,12,17H,10-11H2,1-3H3/t12-,17-/m0/s1
InChIKeyLWQBVXKEIHDLAV-SJCJKPOMSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine?
The IUPAC name of 5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine (CID 142391799) is 5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine.
What is the SMILES notation for 5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine?
The canonical SMILES for 5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine is COc1ccc(-n2c(C)nnc2N2C[C@H](c3ccc(F)cc3Cl)[C@@H](C)C2)cn1.
What is the InChIKey of 5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine?
The InChIKey is LWQBVXKEIHDLAV-SJCJKPOMSA-N. The full InChI is InChI=1S/C20H21ClFN5O/c1-12-10-26(11-17(12)16-6-4-14(22)8-18(16)21)20-25-24-13(2)27(20)15-5-7-19(28-3)23-9-15/h4-9,12,17H,10-11H2,1-3H3/t12-,17-/m0/s1.
What are the key properties of 5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine?
5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine has a molecular weight of 401.87 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine is sourced from PubChem (CID 142391799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).