5-bromo-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(methylamino)pyridine-3-carboxamide

C26H28BrCl2N3O — CID 68702466

IUPAC5-bromo-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(methylamino)pyridine-3-carboxamide
SMILESCNc1ncc(Br)cc1C(=O)N(CCc1ccc(Cl)c(Cl)c1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H28BrCl2N3O/c1-26(2,3)19-8-5-18(6-9-19)16-32(12-11-17-7-10-22(28)23(29)13-17)25(33)21-14-20(27)15-31-24(21)30-4/h5-10,13-15H,11-12,16H2,1-4H3,(H,30,31)
InChIKeySCBRRVALCFLBSZ-UHFFFAOYSA-N
MW549.34 g/mol
LogP7.38
Rot. Bonds7

About 5-bromo-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(methylamino)pyridine-3-carboxamide

5-bromo-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(methylamino)pyridine-3-carboxamide (PubChem CID 68702466) has the molecular formula C26H28BrCl2N3O and a molecular weight of 549.34 g/mol. Its IUPAC name is 5-bromo-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(methylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(methylamino)pyridine-3-carboxamide
PubChem CID68702466
Molecular FormulaC26H28BrCl2N3O
Molecular Weight549.34 g/mol
Exact Mass547.08
IUPAC Name5-bromo-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(methylamino)pyridine-3-carboxamide
SMILESCNc1ncc(Br)cc1C(=O)N(CCc1ccc(Cl)c(Cl)c1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H28BrCl2N3O/c1-26(2,3)19-8-5-18(6-9-19)16-32(12-11-17-7-10-22(28)23(29)13-17)25(33)21-14-20(27)15-31-24(21)30-4/h5-10,13-15H,11-12,16H2,1-4H3,(H,30,31)
InChIKeySCBRRVALCFLBSZ-UHFFFAOYSA-N
XLogP7.38
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.34
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-6-methoxy-3-(methylamino)pyridazine-4-carboxamide
CID 91265021
5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-2-(methylamino)pyridine-3-carboxamide
CID 87542554
4-amino-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]pyrimidine-5-carboxamide
CID 90733161
N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-fluoropyridine-3-carboxamide
CID 24738252
5-chloro-N-[2-(4-chlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-2-(methylamino)pyridine-3-carboxamide
CID 87542080
N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide
CID 87237985
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(methylamino)benzamide
CID 68702574
N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-[2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]pyridine-3-carboxamide
CID 68701134
2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 68699008
5-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-(methylamino)pyridine-3-carboxamide
CID 79386356
N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 24737788
N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 88930033

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(methylamino)pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(methylamino)pyridine-3-carboxamide (CID 68702466) is 5-bromo-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(methylamino)pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(methylamino)pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(methylamino)pyridine-3-carboxamide is CNc1ncc(Br)cc1C(=O)N(CCc1ccc(Cl)c(Cl)c1)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-bromo-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(methylamino)pyridine-3-carboxamide?
The InChIKey is SCBRRVALCFLBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrCl2N3O/c1-26(2,3)19-8-5-18(6-9-19)16-32(12-11-17-7-10-22(28)23(29)13-17)25(33)21-14-20(27)15-31-24(21)30-4/h5-10,13-15H,11-12,16H2,1-4H3,(H,30,31).
What are the key properties of 5-bromo-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(methylamino)pyridine-3-carboxamide?
5-bromo-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(methylamino)pyridine-3-carboxamide has a molecular weight of 549.34 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(methylamino)pyridine-3-carboxamide is sourced from PubChem (CID 68702466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).