N-[[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]methyl]-5-(3-methylsulfonylphenyl)pyridine-2-carboxamide

C24H19FN4O3S — CID 56598892

IUPACN-[[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]methyl]-5-(3-methylsulfonylphenyl)pyridine-2-carboxamide
SMILESCS(=O)(=O)c1cccc(-c2ccc(C(=O)NCc3ccc(-c4ccnc(F)c4)nc3)nc2)c1
InChIInChI=1S/C24H19FN4O3S/c1-33(31,32)20-4-2-3-17(11-20)19-6-8-22(28-15-19)24(30)29-14-16-5-7-21(27-13-16)18-9-10-26-23(25)12-18/h2-13,15H,14H2,1H3,(H,29,30)
InChIKeyYABHCCJKCBPCAL-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.68
Rot. Bonds6

About N-[[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]methyl]-5-(3-methylsulfonylphenyl)pyridine-2-carboxamide

N-[[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]methyl]-5-(3-methylsulfonylphenyl)pyridine-2-carboxamide (PubChem CID 56598892) has the molecular formula C24H19FN4O3S and a molecular weight of 462.51 g/mol. Its IUPAC name is N-[[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]methyl]-5-(3-methylsulfonylphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]methyl]-5-(3-methylsulfonylphenyl)pyridine-2-carboxamide
PubChem CID56598892
Molecular FormulaC24H19FN4O3S
Molecular Weight462.51 g/mol
Exact Mass462.12
IUPAC NameN-[[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]methyl]-5-(3-methylsulfonylphenyl)pyridine-2-carboxamide
SMILESCS(=O)(=O)c1cccc(-c2ccc(C(=O)NCc3ccc(-c4ccnc(F)c4)nc3)nc2)c1
InChIInChI=1S/C24H19FN4O3S/c1-33(31,32)20-4-2-3-17(11-20)19-6-8-22(28-15-19)24(30)29-14-16-5-7-21(27-13-16)18-9-10-26-23(25)12-18/h2-13,15H,14H2,1H3,(H,29,30)
InChIKeyYABHCCJKCBPCAL-UHFFFAOYSA-N
XLogP3.68
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]methyl]-5-(3-methylsulfonylphenyl)pyridine-2-carboxamide?
The IUPAC name of N-[[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]methyl]-5-(3-methylsulfonylphenyl)pyridine-2-carboxamide (CID 56598892) is N-[[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]methyl]-5-(3-methylsulfonylphenyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]methyl]-5-(3-methylsulfonylphenyl)pyridine-2-carboxamide?
The canonical SMILES for N-[[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]methyl]-5-(3-methylsulfonylphenyl)pyridine-2-carboxamide is CS(=O)(=O)c1cccc(-c2ccc(C(=O)NCc3ccc(-c4ccnc(F)c4)nc3)nc2)c1.
What is the InChIKey of N-[[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]methyl]-5-(3-methylsulfonylphenyl)pyridine-2-carboxamide?
The InChIKey is YABHCCJKCBPCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O3S/c1-33(31,32)20-4-2-3-17(11-20)19-6-8-22(28-15-19)24(30)29-14-16-5-7-21(27-13-16)18-9-10-26-23(25)12-18/h2-13,15H,14H2,1H3,(H,29,30).
What are the key properties of N-[[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]methyl]-5-(3-methylsulfonylphenyl)pyridine-2-carboxamide?
N-[[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]methyl]-5-(3-methylsulfonylphenyl)pyridine-2-carboxamide has a molecular weight of 462.51 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]methyl]-5-(3-methylsulfonylphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 56598892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).