5-bromo-1-butyl-N-[(1S)-1-(2-fluorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide

C21H26BrFN2O2 — CID 58307463

IUPAC5-bromo-1-butyl-N-[(1S)-1-(2-fluorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide
SMILESCCCCn1c(C)c(C(=O)N[C@@H](CC)c2ccccc2F)c(C)c(Br)c1=O
InChIInChI=1S/C21H26BrFN2O2/c1-5-7-12-25-14(4)18(13(3)19(22)21(25)27)20(26)24-17(6-2)15-10-8-9-11-16(15)23/h8-11,17H,5-7,12H2,1-4H3,(H,24,26)/t17-/m0/s1
InChIKeyPJWGNNQGDNONSQ-KRWDZBQOSA-N
MW437.35 g/mol
LogP5.05
Rot. Bonds7

About 5-bromo-1-butyl-N-[(1S)-1-(2-fluorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide

5-bromo-1-butyl-N-[(1S)-1-(2-fluorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide (PubChem CID 58307463) has the molecular formula C21H26BrFN2O2 and a molecular weight of 437.35 g/mol. Its IUPAC name is 5-bromo-1-butyl-N-[(1S)-1-(2-fluorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-1-butyl-N-[(1S)-1-(2-fluorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide
PubChem CID58307463
Molecular FormulaC21H26BrFN2O2
Molecular Weight437.35 g/mol
Exact Mass436.12
IUPAC Name5-bromo-1-butyl-N-[(1S)-1-(2-fluorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide
SMILESCCCCn1c(C)c(C(=O)N[C@@H](CC)c2ccccc2F)c(C)c(Br)c1=O
InChIInChI=1S/C21H26BrFN2O2/c1-5-7-12-25-14(4)18(13(3)19(22)21(25)27)20(26)24-17(6-2)15-10-8-9-11-16(15)23/h8-11,17H,5-7,12H2,1-4H3,(H,24,26)/t17-/m0/s1
InChIKeyPJWGNNQGDNONSQ-KRWDZBQOSA-N
XLogP5.05
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.35
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-butyl-N-[(1S)-1-(2-fluorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide?
The IUPAC name of 5-bromo-1-butyl-N-[(1S)-1-(2-fluorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide (CID 58307463) is 5-bromo-1-butyl-N-[(1S)-1-(2-fluorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-1-butyl-N-[(1S)-1-(2-fluorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for 5-bromo-1-butyl-N-[(1S)-1-(2-fluorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide is CCCCn1c(C)c(C(=O)N[C@@H](CC)c2ccccc2F)c(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-1-butyl-N-[(1S)-1-(2-fluorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide?
The InChIKey is PJWGNNQGDNONSQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26BrFN2O2/c1-5-7-12-25-14(4)18(13(3)19(22)21(25)27)20(26)24-17(6-2)15-10-8-9-11-16(15)23/h8-11,17H,5-7,12H2,1-4H3,(H,24,26)/t17-/m0/s1.
What are the key properties of 5-bromo-1-butyl-N-[(1S)-1-(2-fluorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide?
5-bromo-1-butyl-N-[(1S)-1-(2-fluorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide has a molecular weight of 437.35 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-butyl-N-[(1S)-1-(2-fluorophenyl)propyl]-2,4-dimethyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 58307463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).