5-bromo-N-(2,4-difluorophenyl)-N,2-dimethylpyridine-3-carboxamide;5-bromo-N-(2,4-difluorophenyl)-2-methylpyridine-3-carboxamide

C27H20Br2F4N4O2 — CID 158877234

IUPAC5-bromo-N-(2,4-difluorophenyl)-N,2-dimethylpyridine-3-carboxamide;5-bromo-N-(2,4-difluorophenyl)-2-methylpyridine-3-carboxamide
SMILESCc1ncc(Br)cc1C(=O)N(C)c1ccc(F)cc1F.Cc1ncc(Br)cc1C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C14H11BrF2N2O.C13H9BrF2N2O/c1-8-11(5-9(15)7-18-8)14(20)19(2)13-4-3-10(16)6-12(13)17;1-7-10(4-8(14)6-17-7)13(19)18-12-3-2-9(15)5-11(12)16/h3-7H,1-2H3;2-6H,1H3,(H,18,19)
InChIKeyJCOZGAQTZHPMSS-UHFFFAOYSA-N
MW668.28 g/mol
LogP7.39
Rot. Bonds4

About 5-bromo-N-(2,4-difluorophenyl)-N,2-dimethylpyridine-3-carboxamide;5-bromo-N-(2,4-difluorophenyl)-2-methylpyridine-3-carboxamide

5-bromo-N-(2,4-difluorophenyl)-N,2-dimethylpyridine-3-carboxamide;5-bromo-N-(2,4-difluorophenyl)-2-methylpyridine-3-carboxamide (PubChem CID 158877234) has the molecular formula C27H20Br2F4N4O2 and a molecular weight of 668.28 g/mol. Its IUPAC name is 5-bromo-N-(2,4-difluorophenyl)-N,2-dimethylpyridine-3-carboxamide;5-bromo-N-(2,4-difluorophenyl)-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(2,4-difluorophenyl)-N,2-dimethylpyridine-3-carboxamide;5-bromo-N-(2,4-difluorophenyl)-2-methylpyridine-3-carboxamide
PubChem CID158877234
Molecular FormulaC27H20Br2F4N4O2
Molecular Weight668.28 g/mol
Exact Mass665.99
IUPAC Name5-bromo-N-(2,4-difluorophenyl)-N,2-dimethylpyridine-3-carboxamide;5-bromo-N-(2,4-difluorophenyl)-2-methylpyridine-3-carboxamide
SMILESCc1ncc(Br)cc1C(=O)N(C)c1ccc(F)cc1F.Cc1ncc(Br)cc1C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C14H11BrF2N2O.C13H9BrF2N2O/c1-8-11(5-9(15)7-18-8)14(20)19(2)13-4-3-10(16)6-12(13)17;1-7-10(4-8(14)6-17-7)13(19)18-12-3-2-9(15)5-11(12)16/h3-7H,1-2H3;2-6H,1H3,(H,18,19)
InChIKeyJCOZGAQTZHPMSS-UHFFFAOYSA-N
XLogP7.39
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.28
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,4-difluorophenyl)-N,2-dimethylpyridine-3-carboxamide;5-bromo-N-(2,4-difluorophenyl)-2-methylpyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-(2,4-difluorophenyl)-N,2-dimethylpyridine-3-carboxamide;5-bromo-N-(2,4-difluorophenyl)-2-methylpyridine-3-carboxamide (CID 158877234) is 5-bromo-N-(2,4-difluorophenyl)-N,2-dimethylpyridine-3-carboxamide;5-bromo-N-(2,4-difluorophenyl)-2-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-(2,4-difluorophenyl)-N,2-dimethylpyridine-3-carboxamide;5-bromo-N-(2,4-difluorophenyl)-2-methylpyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-(2,4-difluorophenyl)-N,2-dimethylpyridine-3-carboxamide;5-bromo-N-(2,4-difluorophenyl)-2-methylpyridine-3-carboxamide is Cc1ncc(Br)cc1C(=O)N(C)c1ccc(F)cc1F.Cc1ncc(Br)cc1C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 5-bromo-N-(2,4-difluorophenyl)-N,2-dimethylpyridine-3-carboxamide;5-bromo-N-(2,4-difluorophenyl)-2-methylpyridine-3-carboxamide?
The InChIKey is JCOZGAQTZHPMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N2O.C13H9BrF2N2O/c1-8-11(5-9(15)7-18-8)14(20)19(2)13-4-3-10(16)6-12(13)17;1-7-10(4-8(14)6-17-7)13(19)18-12-3-2-9(15)5-11(12)16/h3-7H,1-2H3;2-6H,1H3,(H,18,19).
What are the key properties of 5-bromo-N-(2,4-difluorophenyl)-N,2-dimethylpyridine-3-carboxamide;5-bromo-N-(2,4-difluorophenyl)-2-methylpyridine-3-carboxamide?
5-bromo-N-(2,4-difluorophenyl)-N,2-dimethylpyridine-3-carboxamide;5-bromo-N-(2,4-difluorophenyl)-2-methylpyridine-3-carboxamide has a molecular weight of 668.28 g/mol, XLogP of 7.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,4-difluorophenyl)-N,2-dimethylpyridine-3-carboxamide;5-bromo-N-(2,4-difluorophenyl)-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 158877234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).