3-(bromomethyl)-N-[cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)benzamide

C25H23BrF2N2O — CID 146456227

IUPAC3-(bromomethyl)-N-[cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)benzamide
SMILESCc1cc(F)ccc1-c1cc(CBr)cc(C(=O)NC(c2ccc(F)c(C)n2)C2CC2)c1
InChIInChI=1S/C25H23BrF2N2O/c1-14-9-20(27)5-6-21(14)18-10-16(13-26)11-19(12-18)25(31)30-24(17-3-4-17)23-8-7-22(28)15(2)29-23/h5-12,17,24H,3-4,13H2,1-2H3,(H,30,31)
InChIKeyCANQNXMWWWQWSF-UHFFFAOYSA-N
MW485.37 g/mol
LogP6.42
Rot. Bonds6

About 3-(bromomethyl)-N-[cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)benzamide

3-(bromomethyl)-N-[cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)benzamide (PubChem CID 146456227) has the molecular formula C25H23BrF2N2O and a molecular weight of 485.37 g/mol. Its IUPAC name is 3-(bromomethyl)-N-[cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)benzamide.

Molecular Properties

Compound Name3-(bromomethyl)-N-[cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)benzamide
PubChem CID146456227
Molecular FormulaC25H23BrF2N2O
Molecular Weight485.37 g/mol
Exact Mass484.10
IUPAC Name3-(bromomethyl)-N-[cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)benzamide
SMILESCc1cc(F)ccc1-c1cc(CBr)cc(C(=O)NC(c2ccc(F)c(C)n2)C2CC2)c1
InChIInChI=1S/C25H23BrF2N2O/c1-14-9-20(27)5-6-21(14)18-10-16(13-26)11-19(12-18)25(31)30-24(17-3-4-17)23-8-7-22(28)15(2)29-23/h5-12,17,24H,3-4,13H2,1-2H3,(H,30,31)
InChIKeyCANQNXMWWWQWSF-UHFFFAOYSA-N
XLogP6.42
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.37
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(S)-cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
CID 146488031
3-(bromomethyl)-5-(2-chloro-4-fluorophenyl)-N-[(4-chloro-3-fluorophenyl)-cyclopropylmethyl]benzamide
CID 146456574
4-(bromomethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide
CID 146456450
3-(aminomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]benzamide
CID 146371071
3-(bromomethyl)-N-[cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-5-pyrrolidin-1-ylbenzamide
CID 146455947
3-(bromomethyl)-N-[(S)-cyclopropyl-(5-fluoro-4-methyl-2-pyridinyl)methyl]-5-pyrrolidin-1-ylbenzamide
CID 146455945
3-(bromomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-pyrrolidin-1-ylbenzamide
CID 146457150
3-(chloromethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-(2-methyl-3-pyridinyl)benzamide
CID 146455897
3-(2-cyano-4-fluorophenyl)-N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide
CID 146457759
N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
CID 146456283
2-cyclopropyl-2-[[3-fluoro-4-(4-fluoro-2-methylphenyl)benzoyl]amino]acetic acid
CID 119213700
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide
CID 146456018

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-N-[cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)benzamide?
The IUPAC name of 3-(bromomethyl)-N-[cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)benzamide (CID 146456227) is 3-(bromomethyl)-N-[cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)benzamide.
What is the SMILES notation for 3-(bromomethyl)-N-[cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)benzamide?
The canonical SMILES for 3-(bromomethyl)-N-[cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)benzamide is Cc1cc(F)ccc1-c1cc(CBr)cc(C(=O)NC(c2ccc(F)c(C)n2)C2CC2)c1.
What is the InChIKey of 3-(bromomethyl)-N-[cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)benzamide?
The InChIKey is CANQNXMWWWQWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrF2N2O/c1-14-9-20(27)5-6-21(14)18-10-16(13-26)11-19(12-18)25(31)30-24(17-3-4-17)23-8-7-22(28)15(2)29-23/h5-12,17,24H,3-4,13H2,1-2H3,(H,30,31).
What are the key properties of 3-(bromomethyl)-N-[cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)benzamide?
3-(bromomethyl)-N-[cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)benzamide has a molecular weight of 485.37 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-N-[cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)benzamide is sourced from PubChem (CID 146456227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).