6-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methanimidoylpyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid

C29H28Cl2F2N4O3 — CID 123558385

IUPAC6-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methanimidoylpyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid
SMILES[H]/N=C/C1(c2ccc(Cl)cc2F)C(CC(C)(C)C)NC(C(=O)Nc2ccc(C(=O)O)cn2)C1c1cccc(Cl)c1F
InChIInChI=1S/C29H28Cl2F2N4O3/c1-28(2,3)12-21-29(14-34,18-9-8-16(30)11-20(18)32)23(17-5-4-6-19(31)24(17)33)25(36-21)26(38)37-22-10-7-15(13-35-22)27(39)40/h4-11,13-14,21,23,25,34,36H,12H2,1-3H3,(H,39,40)(H,35,37,38)/b34-14+
InChIKeyAHNAPTLXQVNCJP-HBHSWBPBSA-N
MW589.47 g/mol
LogP6.45
Rot. Bonds7

About 6-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methanimidoylpyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid

6-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methanimidoylpyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid (PubChem CID 123558385) has the molecular formula C29H28Cl2F2N4O3 and a molecular weight of 589.47 g/mol. Its IUPAC name is 6-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methanimidoylpyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methanimidoylpyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid
PubChem CID123558385
Molecular FormulaC29H28Cl2F2N4O3
Molecular Weight589.47 g/mol
Exact Mass588.15
IUPAC Name6-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methanimidoylpyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid
SMILES[H]/N=C/C1(c2ccc(Cl)cc2F)C(CC(C)(C)C)NC(C(=O)Nc2ccc(C(=O)O)cn2)C1c1cccc(Cl)c1F
InChIInChI=1S/C29H28Cl2F2N4O3/c1-28(2,3)12-21-29(14-34,18-9-8-16(30)11-20(18)32)23(17-5-4-6-19(31)24(17)33)25(36-21)26(38)37-22-10-7-15(13-35-22)27(39)40/h4-11,13-14,21,23,25,34,36H,12H2,1-3H3,(H,39,40)(H,35,37,38)/b34-14+
InChIKeyAHNAPTLXQVNCJP-HBHSWBPBSA-N
XLogP6.45
TPSA115.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.47
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methanimidoylpyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methanimidoylpyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methanimidoylpyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid (CID 123558385) is 6-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methanimidoylpyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methanimidoylpyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methanimidoylpyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid is [H]/N=C/C1(c2ccc(Cl)cc2F)C(CC(C)(C)C)NC(C(=O)Nc2ccc(C(=O)O)cn2)C1c1cccc(Cl)c1F.
What is the InChIKey of 6-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methanimidoylpyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid?
The InChIKey is AHNAPTLXQVNCJP-HBHSWBPBSA-N. The full InChI is InChI=1S/C29H28Cl2F2N4O3/c1-28(2,3)12-21-29(14-34,18-9-8-16(30)11-20(18)32)23(17-5-4-6-19(31)24(17)33)25(36-21)26(38)37-22-10-7-15(13-35-22)27(39)40/h4-11,13-14,21,23,25,34,36H,12H2,1-3H3,(H,39,40)(H,35,37,38)/b34-14+.
What are the key properties of 6-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methanimidoylpyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid?
6-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methanimidoylpyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid has a molecular weight of 589.47 g/mol, XLogP of 6.45, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methanimidoylpyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 123558385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).