6-amino-5-[(3S)-4,4-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxy-2-methylpyridine-3-carboxylic acid

C20H18F5N3O5 — CID 122439068

IUPAC6-amino-5-[(3S)-4,4-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxy-2-methylpyridine-3-carboxylic acid
SMILESCc1nc(N)c(O[C@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)cc1C(=O)O
InChIInChI=1S/C20H18F5N3O5/c1-10-13(18(30)31)7-14(17(26)27-10)32-15-8-28(9-19(15,21)22)16(29)6-11-2-4-12(5-3-11)33-20(23,24)25/h2-5,7,15H,6,8-9H2,1H3,(H2,26,27)(H,30,31)/t15-/m0/s1
InChIKeyYCSSBYZRKYRBBW-HNNXBMFYSA-N
MW475.37 g/mol
LogP3.04
Rot. Bonds6

About 6-amino-5-[(3S)-4,4-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxy-2-methylpyridine-3-carboxylic acid

6-amino-5-[(3S)-4,4-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxy-2-methylpyridine-3-carboxylic acid (PubChem CID 122439068) has the molecular formula C20H18F5N3O5 and a molecular weight of 475.37 g/mol. Its IUPAC name is 6-amino-5-[(3S)-4,4-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxy-2-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-5-[(3S)-4,4-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxy-2-methylpyridine-3-carboxylic acid
PubChem CID122439068
Molecular FormulaC20H18F5N3O5
Molecular Weight475.37 g/mol
Exact Mass475.12
IUPAC Name6-amino-5-[(3S)-4,4-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxy-2-methylpyridine-3-carboxylic acid
SMILESCc1nc(N)c(O[C@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)cc1C(=O)O
InChIInChI=1S/C20H18F5N3O5/c1-10-13(18(30)31)7-14(17(26)27-10)32-15-8-28(9-19(15,21)22)16(29)6-11-2-4-12(5-3-11)33-20(23,24)25/h2-5,7,15H,6,8-9H2,1H3,(H2,26,27)(H,30,31)/t15-/m0/s1
InChIKeyYCSSBYZRKYRBBW-HNNXBMFYSA-N
XLogP3.04
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-Amino-5-((1S)-2,2-difluoro-4-(2-(4-(trifluoromethoxy)phenyl)acetyl)cyclopentyloxy)-N-methylnicotinamide
CID 118868365
6-amino-5-[(3S)-4,4-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxy-N-ethylpyridine-3-carboxamide
CID 145973283
2-amino-6-(methoxymethyl)-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyridine-3-carboxamide
CID 66843190
2-amino-N-[[4-[3-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide
CID 66843446
N-[4-(4-trifluoromethoxyphenyloxy)phenyl]methyl-2-amino-6-methoxymethylnicotinic acid amide
CID 66843721
2-amino-N-[[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide
CID 66843805
2-amino-N-[[4-[3-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide
CID 66843998
2-amino-N-[[4-[2-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide
CID 66844139
3-[(4-Methoxyphenyl)methyl]-2,7-dimethyl-4-oxo-5-(2,2,2-trifluoroethoxy)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 68006150
6-Amino-5-[[5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-5-azaspiro[2.4]heptan-7-yl]oxy]pyridine-3-carboxamide
CID 118868281
6-amino-5-[(3R)-4,4-dimethyl-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxamide
CID 118868283
6-Amino-5-[4,4-dimethyl-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxypyridine-3-carboxamide
CID 118868284

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(3S)-4,4-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxy-2-methylpyridine-3-carboxylic acid?
The IUPAC name of 6-amino-5-[(3S)-4,4-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxy-2-methylpyridine-3-carboxylic acid (CID 122439068) is 6-amino-5-[(3S)-4,4-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxy-2-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-amino-5-[(3S)-4,4-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxy-2-methylpyridine-3-carboxylic acid?
The canonical SMILES for 6-amino-5-[(3S)-4,4-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxy-2-methylpyridine-3-carboxylic acid is Cc1nc(N)c(O[C@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)cc1C(=O)O.
What is the InChIKey of 6-amino-5-[(3S)-4,4-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxy-2-methylpyridine-3-carboxylic acid?
The InChIKey is YCSSBYZRKYRBBW-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18F5N3O5/c1-10-13(18(30)31)7-14(17(26)27-10)32-15-8-28(9-19(15,21)22)16(29)6-11-2-4-12(5-3-11)33-20(23,24)25/h2-5,7,15H,6,8-9H2,1H3,(H2,26,27)(H,30,31)/t15-/m0/s1.
What are the key properties of 6-amino-5-[(3S)-4,4-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxy-2-methylpyridine-3-carboxylic acid?
6-amino-5-[(3S)-4,4-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxy-2-methylpyridine-3-carboxylic acid has a molecular weight of 475.37 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(3S)-4,4-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxy-2-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 122439068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).