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

C22H17Cl2F2N3O3 — CID 166869445

IUPAC5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]-3-(methylamino)pyridine-2-carboxylic acid
SMILESCNc1cc(CN(Cc2cccc(Cl)c2Cl)C(=O)c2cc(F)cc(F)c2)cnc1C(=O)O
InChIInChI=1S/C22H17Cl2F2N3O3/c1-27-18-5-12(9-28-20(18)22(31)32)10-29(11-13-3-2-4-17(23)19(13)24)21(30)14-6-15(25)8-16(26)7-14/h2-9,27H,10-11H2,1H3,(H,31,32)
InChIKeyOLFOLTQPVNEEKT-UHFFFAOYSA-N
MW480.30 g/mol
LogP5.25
Rot. Bonds7

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

5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]-3-(methylamino)pyridine-2-carboxylic acid (PubChem CID 166869445) has the molecular formula C22H17Cl2F2N3O3 and a molecular weight of 480.30 g/mol. Its IUPAC name is 5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]-3-(methylamino)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]-3-(methylamino)pyridine-2-carboxylic acid
PubChem CID166869445
Molecular FormulaC22H17Cl2F2N3O3
Molecular Weight480.30 g/mol
Exact Mass479.06
IUPAC Name5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]-3-(methylamino)pyridine-2-carboxylic acid
SMILESCNc1cc(CN(Cc2cccc(Cl)c2Cl)C(=O)c2cc(F)cc(F)c2)cnc1C(=O)O
InChIInChI=1S/C22H17Cl2F2N3O3/c1-27-18-5-12(9-28-20(18)22(31)32)10-29(11-13-3-2-4-17(23)19(13)24)21(30)14-6-15(25)8-16(26)7-14/h2-9,27H,10-11H2,1H3,(H,31,32)
InChIKeyOLFOLTQPVNEEKT-UHFFFAOYSA-N
XLogP5.25
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.30
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]-3-(methylamino)pyridine-2-carboxylic acid?
The IUPAC name of 5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]-3-(methylamino)pyridine-2-carboxylic acid (CID 166869445) is 5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]-3-(methylamino)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]-3-(methylamino)pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]-3-(methylamino)pyridine-2-carboxylic acid is CNc1cc(CN(Cc2cccc(Cl)c2Cl)C(=O)c2cc(F)cc(F)c2)cnc1C(=O)O.
What is the InChIKey of 5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]-3-(methylamino)pyridine-2-carboxylic acid?
The InChIKey is OLFOLTQPVNEEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F2N3O3/c1-27-18-5-12(9-28-20(18)22(31)32)10-29(11-13-3-2-4-17(23)19(13)24)21(30)14-6-15(25)8-16(26)7-14/h2-9,27H,10-11H2,1H3,(H,31,32).
What are the key properties of 5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]-3-(methylamino)pyridine-2-carboxylic acid?
5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]-3-(methylamino)pyridine-2-carboxylic acid has a molecular weight of 480.30 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2,3-dichlorophenyl)methyl-(3,5-difluorobenzoyl)amino]methyl]-3-(methylamino)pyridine-2-carboxylic acid is sourced from PubChem (CID 166869445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).