(3S)-3-[[4-[2-fluoro-4-(3-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid

C21H21FN4O4 — CID 71087781

IUPAC(3S)-3-[[4-[2-fluoro-4-(3-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESCOc1cccc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)O)C4)n[nH]c3=O)c(F)c2)c1
InChIInChI=1S/C21H21FN4O4/c1-30-16-4-2-3-14(10-16)15-5-6-18(17(22)11-15)26-19(23-24-20(26)27)9-13-7-8-25(12-13)21(28)29/h2-6,10-11,13H,7-9,12H2,1H3,(H,24,27)(H,28,29)/t13-/m0/s1
InChIKeyXGFJROZGRGNWCP-ZDUSSCGKSA-N
MW412.42 g/mol
LogP2.92
Rot. Bonds5

About (3S)-3-[[4-[2-fluoro-4-(3-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid

(3S)-3-[[4-[2-fluoro-4-(3-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 71087781) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is (3S)-3-[[4-[2-fluoro-4-(3-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[4-[2-fluoro-4-(3-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
PubChem CID71087781
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name(3S)-3-[[4-[2-fluoro-4-(3-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESCOc1cccc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)O)C4)n[nH]c3=O)c(F)c2)c1
InChIInChI=1S/C21H21FN4O4/c1-30-16-4-2-3-14(10-16)15-5-6-18(17(22)11-15)26-19(23-24-20(26)27)9-13-7-8-25(12-13)21(28)29/h2-6,10-11,13H,7-9,12H2,1H3,(H,24,27)(H,28,29)/t13-/m0/s1
InChIKeyXGFJROZGRGNWCP-ZDUSSCGKSA-N
XLogP2.92
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
CID 71087548
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-quinoxalin-6-ylphenyl)-1H-1,2,4-triazol-5-one
CID 67355645
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77444078
(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidine-1-carboxamide
CID 67375611
4-[2-fluoro-4-(3-fluoroquinolin-7-yl)phenyl]-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one
CID 90280764
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(3-oxo-1,2-dihydroinden-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77275241
4-[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 90280907
4-[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one
CID 90280681
4-[4-(3a,4-dihydro-1-benzofuran-5-yl)-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 123563689
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-5-methyl-4-quinolin-7-ylphenyl)-1H-1,2,4-triazol-5-one
CID 77444090
4-[4-(1-benzofuran-5-yl)-2-hydroxyphenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 77444216
4-(2-fluorophenyl)-3-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628680

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[2-fluoro-4-(3-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[4-[2-fluoro-4-(3-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid (CID 71087781) is (3S)-3-[[4-[2-fluoro-4-(3-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[4-[2-fluoro-4-(3-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[4-[2-fluoro-4-(3-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid is COc1cccc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)O)C4)n[nH]c3=O)c(F)c2)c1.
What is the InChIKey of (3S)-3-[[4-[2-fluoro-4-(3-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is XGFJROZGRGNWCP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-30-16-4-2-3-14(10-16)15-5-6-18(17(22)11-15)26-19(23-24-20(26)27)9-13-7-8-25(12-13)21(28)29/h2-6,10-11,13H,7-9,12H2,1H3,(H,24,27)(H,28,29)/t13-/m0/s1.
What are the key properties of (3S)-3-[[4-[2-fluoro-4-(3-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid?
(3S)-3-[[4-[2-fluoro-4-(3-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 412.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[2-fluoro-4-(3-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 71087781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).