2,3-dichloro-N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide

C17H17Cl2F2N3O — CID 166428357

IUPAC2,3-dichloro-N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide
SMILESCN(C)CCN(Cc1ccc(F)c(F)c1)C(=O)c1ccnc(Cl)c1Cl
InChIInChI=1S/C17H17Cl2F2N3O/c1-23(2)7-8-24(10-11-3-4-13(20)14(21)9-11)17(25)12-5-6-22-16(19)15(12)18/h3-6,9H,7-8,10H2,1-2H3
InChIKeyYBLOBNVHYLXBDA-UHFFFAOYSA-N
MW388.25 g/mol
LogP3.87
Rot. Bonds6

About 2,3-dichloro-N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide

2,3-dichloro-N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide (PubChem CID 166428357) has the molecular formula C17H17Cl2F2N3O and a molecular weight of 388.25 g/mol. Its IUPAC name is 2,3-dichloro-N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2,3-dichloro-N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide
PubChem CID166428357
Molecular FormulaC17H17Cl2F2N3O
Molecular Weight388.25 g/mol
Exact Mass387.07
IUPAC Name2,3-dichloro-N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide
SMILESCN(C)CCN(Cc1ccc(F)c(F)c1)C(=O)c1ccnc(Cl)c1Cl
InChIInChI=1S/C17H17Cl2F2N3O/c1-23(2)7-8-24(10-11-3-4-13(20)14(21)9-11)17(25)12-5-6-22-16(19)15(12)18/h3-6,9H,7-8,10H2,1-2H3
InChIKeyYBLOBNVHYLXBDA-UHFFFAOYSA-N
XLogP3.87
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide?
The IUPAC name of 2,3-dichloro-N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide (CID 166428357) is 2,3-dichloro-N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2,3-dichloro-N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide?
The canonical SMILES for 2,3-dichloro-N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide is CN(C)CCN(Cc1ccc(F)c(F)c1)C(=O)c1ccnc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide?
The InChIKey is YBLOBNVHYLXBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2F2N3O/c1-23(2)7-8-24(10-11-3-4-13(20)14(21)9-11)17(25)12-5-6-22-16(19)15(12)18/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of 2,3-dichloro-N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide?
2,3-dichloro-N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide has a molecular weight of 388.25 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 166428357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).