4-(bromomethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide

C24H23BrFN3O — CID 146456450

IUPAC4-(bromomethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide
SMILESCc1ccnc(C(NC(=O)c2cc(CBr)cc(-c3ccc(F)cc3C)n2)C2CC2)c1
InChIInChI=1S/C24H23BrFN3O/c1-14-7-8-27-21(9-14)23(17-3-4-17)29-24(30)22-12-16(13-25)11-20(28-22)19-6-5-18(26)10-15(19)2/h5-12,17,23H,3-4,13H2,1-2H3,(H,29,30)
InChIKeyDBHFURQRTCIDMM-UHFFFAOYSA-N
MW468.37 g/mol
LogP5.68
Rot. Bonds6

About 4-(bromomethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide

4-(bromomethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide (PubChem CID 146456450) has the molecular formula C24H23BrFN3O and a molecular weight of 468.37 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide
PubChem CID146456450
Molecular FormulaC24H23BrFN3O
Molecular Weight468.37 g/mol
Exact Mass467.10
IUPAC Name4-(bromomethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide
SMILESCc1ccnc(C(NC(=O)c2cc(CBr)cc(-c3ccc(F)cc3C)n2)C2CC2)c1
InChIInChI=1S/C24H23BrFN3O/c1-14-7-8-27-21(9-14)23(17-3-4-17)29-24(30)22-12-16(13-25)11-20(28-22)19-6-5-18(26)10-15(19)2/h5-12,17,23H,3-4,13H2,1-2H3,(H,29,30)
InChIKeyDBHFURQRTCIDMM-UHFFFAOYSA-N
XLogP5.68
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.37
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide?
The IUPAC name of 4-(bromomethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide (CID 146456450) is 4-(bromomethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-(bromomethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide?
The canonical SMILES for 4-(bromomethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide is Cc1ccnc(C(NC(=O)c2cc(CBr)cc(-c3ccc(F)cc3C)n2)C2CC2)c1.
What is the InChIKey of 4-(bromomethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide?
The InChIKey is DBHFURQRTCIDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrFN3O/c1-14-7-8-27-21(9-14)23(17-3-4-17)29-24(30)22-12-16(13-25)11-20(28-22)19-6-5-18(26)10-15(19)2/h5-12,17,23H,3-4,13H2,1-2H3,(H,29,30).
What are the key properties of 4-(bromomethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide?
4-(bromomethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide has a molecular weight of 468.37 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 146456450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).