3-amino-5-[[[(1S)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid

C23H19Cl2F2N3O3 — CID 165417095

IUPAC3-amino-5-[[[(1S)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
SMILESCC[C@@H](c1cccc(Cl)c1Cl)N(Cc1cnc(C(=O)O)c(N)c1)C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C23H19Cl2F2N3O3/c1-2-19(16-4-3-5-17(24)20(16)25)30(22(31)13-7-14(26)9-15(27)8-13)11-12-6-18(28)21(23(32)33)29-10-12/h3-10,19H,2,11,28H2,1H3,(H,32,33)/t19-/m0/s1
InChIKeyKUUAXSSCFSCFLW-IBGZPJMESA-N
MW494.33 g/mol
LogP5.74
Rot. Bonds7

About 3-amino-5-[[[(1S)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid

3-amino-5-[[[(1S)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid (PubChem CID 165417095) has the molecular formula C23H19Cl2F2N3O3 and a molecular weight of 494.33 g/mol. Its IUPAC name is 3-amino-5-[[[(1S)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-[[[(1S)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
PubChem CID165417095
Molecular FormulaC23H19Cl2F2N3O3
Molecular Weight494.33 g/mol
Exact Mass493.08
IUPAC Name3-amino-5-[[[(1S)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
SMILESCC[C@@H](c1cccc(Cl)c1Cl)N(Cc1cnc(C(=O)O)c(N)c1)C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C23H19Cl2F2N3O3/c1-2-19(16-4-3-5-17(24)20(16)25)30(22(31)13-7-14(26)9-15(27)8-13)11-12-6-18(28)21(23(32)33)29-10-12/h3-10,19H,2,11,28H2,1H3,(H,32,33)/t19-/m0/s1
InChIKeyKUUAXSSCFSCFLW-IBGZPJMESA-N
XLogP5.74
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.33
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[[[(1S)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-amino-5-[[[(1S)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid (CID 165417095) is 3-amino-5-[[[(1S)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-[[[(1S)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-amino-5-[[[(1S)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid is CC[C@@H](c1cccc(Cl)c1Cl)N(Cc1cnc(C(=O)O)c(N)c1)C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 3-amino-5-[[[(1S)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is KUUAXSSCFSCFLW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H19Cl2F2N3O3/c1-2-19(16-4-3-5-17(24)20(16)25)30(22(31)13-7-14(26)9-15(27)8-13)11-12-6-18(28)21(23(32)33)29-10-12/h3-10,19H,2,11,28H2,1H3,(H,32,33)/t19-/m0/s1.
What are the key properties of 3-amino-5-[[[(1S)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid?
3-amino-5-[[[(1S)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 494.33 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[[[(1S)-1-(2,3-dichlorophenyl)propyl]-(3,5-difluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 165417095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).