(2S,4S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid

C20H19F3N4O2 — CID 162750753

IUPAC(2S,4S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc2c(-n3ccnc3)cc(N3C[C@@H](C(F)(F)F)C[C@H]3C(=O)O)nc2c1C
InChIInChI=1S/C20H19F3N4O2/c1-11-3-4-14-15(26-6-5-24-10-26)8-17(25-18(14)12(11)2)27-9-13(20(21,22)23)7-16(27)19(28)29/h3-6,8,10,13,16H,7,9H2,1-2H3,(H,28,29)/t13-,16-/m0/s1
InChIKeyZJGZIOLEWHZUCI-BBRMVZONSA-N
MW404.39 g/mol
LogP3.88
Rot. Bonds3

About (2S,4S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid

(2S,4S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid (PubChem CID 162750753) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is (2S,4S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
PubChem CID162750753
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name(2S,4S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc2c(-n3ccnc3)cc(N3C[C@@H](C(F)(F)F)C[C@H]3C(=O)O)nc2c1C
InChIInChI=1S/C20H19F3N4O2/c1-11-3-4-14-15(26-6-5-24-10-26)8-17(25-18(14)12(11)2)27-9-13(20(21,22)23)7-16(27)19(28)29/h3-6,8,10,13,16H,7,9H2,1-2H3,(H,28,29)/t13-,16-/m0/s1
InChIKeyZJGZIOLEWHZUCI-BBRMVZONSA-N
XLogP3.88
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-1-(7-chloro-4-imidazol-1-yl-8-methylquinolin-2-yl)-4-(methanesulfonamido)pyrrolidine-2-carboxylic acid
CID 162751491
(2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid
CID 162750282
2-hydroxy-2-[(2S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)pyrrolidin-2-yl]acetic acid
CID 162751244
(1S,3S,5S)-2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 167396008
(2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 162750830
1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylic acid
CID 175441445
4-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid
CID 172749227
methyl (2S,5R)-3-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 167396014
methyl (2R,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate
CID 162750893
methyl (2R,3R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate
CID 162750287
methyl (1R,3S,5R)-2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 162751449
3-[[(2S,4S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidin-2-yl]methoxy]propanoic acid
CID 167396210

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid (CID 162750753) is (2S,4S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid is Cc1ccc2c(-n3ccnc3)cc(N3C[C@@H](C(F)(F)F)C[C@H]3C(=O)O)nc2c1C.
What is the InChIKey of (2S,4S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ZJGZIOLEWHZUCI-BBRMVZONSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-11-3-4-14-15(26-6-5-24-10-26)8-17(25-18(14)12(11)2)27-9-13(20(21,22)23)7-16(27)19(28)29/h3-6,8,10,13,16H,7,9H2,1-2H3,(H,28,29)/t13-,16-/m0/s1.
What are the key properties of (2S,4S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 404.39 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 162750753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).