(2S,4R)-1-(7-chloro-4-imidazol-1-yl-8-methylquinolin-2-yl)-4-(methanesulfonamido)pyrrolidine-2-carboxylic acid

C19H20ClN5O4S — CID 162751491

IUPAC(2S,4R)-1-(7-chloro-4-imidazol-1-yl-8-methylquinolin-2-yl)-4-(methanesulfonamido)pyrrolidine-2-carboxylic acid
SMILESCc1c(Cl)ccc2c(-n3ccnc3)cc(N3C[C@H](NS(C)(=O)=O)C[C@H]3C(=O)O)nc12
InChIInChI=1S/C19H20ClN5O4S/c1-11-14(20)4-3-13-15(24-6-5-21-10-24)8-17(22-18(11)13)25-9-12(23-30(2,28)29)7-16(25)19(26)27/h3-6,8,10,12,16,23H,7,9H2,1-2H3,(H,26,27)/t12-,16+/m1/s1
InChIKeyUWNOLSKYBPMOAT-WBMJQRKESA-N
MW449.92 g/mol
LogP1.96
Rot. Bonds5

About (2S,4R)-1-(7-chloro-4-imidazol-1-yl-8-methylquinolin-2-yl)-4-(methanesulfonamido)pyrrolidine-2-carboxylic acid

(2S,4R)-1-(7-chloro-4-imidazol-1-yl-8-methylquinolin-2-yl)-4-(methanesulfonamido)pyrrolidine-2-carboxylic acid (PubChem CID 162751491) has the molecular formula C19H20ClN5O4S and a molecular weight of 449.92 g/mol. Its IUPAC name is (2S,4R)-1-(7-chloro-4-imidazol-1-yl-8-methylquinolin-2-yl)-4-(methanesulfonamido)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(7-chloro-4-imidazol-1-yl-8-methylquinolin-2-yl)-4-(methanesulfonamido)pyrrolidine-2-carboxylic acid
PubChem CID162751491
Molecular FormulaC19H20ClN5O4S
Molecular Weight449.92 g/mol
Exact Mass449.09
IUPAC Name(2S,4R)-1-(7-chloro-4-imidazol-1-yl-8-methylquinolin-2-yl)-4-(methanesulfonamido)pyrrolidine-2-carboxylic acid
SMILESCc1c(Cl)ccc2c(-n3ccnc3)cc(N3C[C@H](NS(C)(=O)=O)C[C@H]3C(=O)O)nc12
InChIInChI=1S/C19H20ClN5O4S/c1-11-14(20)4-3-13-15(24-6-5-21-10-24)8-17(22-18(11)13)25-9-12(23-30(2,28)29)7-16(25)19(26)27/h3-6,8,10,12,16,23H,7,9H2,1-2H3,(H,26,27)/t12-,16+/m1/s1
InChIKeyUWNOLSKYBPMOAT-WBMJQRKESA-N
XLogP1.96
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

(2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid
CID 162750282
(2S,4S)-1-(4-imidazol-1-yl-7,8-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 162750753
(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
4-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid
CID 172749227
1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylic acid
CID 175441445
methyl (2S,5R)-3-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 167396014
methyl (1R,3S,5R)-2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 162751449
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
2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidine-2-carbonyl]amino]acetic acid
CID 162750903
N-[(3R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-yl]benzamide
CID 174164712

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(7-chloro-4-imidazol-1-yl-8-methylquinolin-2-yl)-4-(methanesulfonamido)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(7-chloro-4-imidazol-1-yl-8-methylquinolin-2-yl)-4-(methanesulfonamido)pyrrolidine-2-carboxylic acid (CID 162751491) is (2S,4R)-1-(7-chloro-4-imidazol-1-yl-8-methylquinolin-2-yl)-4-(methanesulfonamido)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(7-chloro-4-imidazol-1-yl-8-methylquinolin-2-yl)-4-(methanesulfonamido)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(7-chloro-4-imidazol-1-yl-8-methylquinolin-2-yl)-4-(methanesulfonamido)pyrrolidine-2-carboxylic acid is Cc1c(Cl)ccc2c(-n3ccnc3)cc(N3C[C@H](NS(C)(=O)=O)C[C@H]3C(=O)O)nc12.
What is the InChIKey of (2S,4R)-1-(7-chloro-4-imidazol-1-yl-8-methylquinolin-2-yl)-4-(methanesulfonamido)pyrrolidine-2-carboxylic acid?
The InChIKey is UWNOLSKYBPMOAT-WBMJQRKESA-N. The full InChI is InChI=1S/C19H20ClN5O4S/c1-11-14(20)4-3-13-15(24-6-5-21-10-24)8-17(22-18(11)13)25-9-12(23-30(2,28)29)7-16(25)19(26)27/h3-6,8,10,12,16,23H,7,9H2,1-2H3,(H,26,27)/t12-,16+/m1/s1.
What are the key properties of (2S,4R)-1-(7-chloro-4-imidazol-1-yl-8-methylquinolin-2-yl)-4-(methanesulfonamido)pyrrolidine-2-carboxylic acid?
(2S,4R)-1-(7-chloro-4-imidazol-1-yl-8-methylquinolin-2-yl)-4-(methanesulfonamido)pyrrolidine-2-carboxylic acid has a molecular weight of 449.92 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(7-chloro-4-imidazol-1-yl-8-methylquinolin-2-yl)-4-(methanesulfonamido)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 162751491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).