2,6-diamino-5-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridine-3-carboxamide

C15H14BrF3N4O2 — CID 156808516

IUPAC2,6-diamino-5-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridine-3-carboxamide
SMILESNc1nc(N)c(C(=O)NCc2ccc(OCC(F)(F)F)cc2)cc1Br
InChIInChI=1S/C15H14BrF3N4O2/c16-11-5-10(12(20)23-13(11)21)14(24)22-6-8-1-3-9(4-2-8)25-7-15(17,18)19/h1-5H,6-7H2,(H,22,24)(H4,20,21,23)
InChIKeyUDBAYEKGOGYSOC-UHFFFAOYSA-N
MW419.20 g/mol
LogP2.88
Rot. Bonds5

About 2,6-diamino-5-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridine-3-carboxamide

2,6-diamino-5-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 156808516) has the molecular formula C15H14BrF3N4O2 and a molecular weight of 419.20 g/mol. Its IUPAC name is 2,6-diamino-5-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2,6-diamino-5-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridine-3-carboxamide
PubChem CID156808516
Molecular FormulaC15H14BrF3N4O2
Molecular Weight419.20 g/mol
Exact Mass418.03
IUPAC Name2,6-diamino-5-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridine-3-carboxamide
SMILESNc1nc(N)c(C(=O)NCc2ccc(OCC(F)(F)F)cc2)cc1Br
InChIInChI=1S/C15H14BrF3N4O2/c16-11-5-10(12(20)23-13(11)21)14(24)22-6-8-1-3-9(4-2-8)25-7-15(17,18)19/h1-5H,6-7H2,(H,22,24)(H4,20,21,23)
InChIKeyUDBAYEKGOGYSOC-UHFFFAOYSA-N
XLogP2.88
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.20
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-5-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2,6-diamino-5-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridine-3-carboxamide (CID 156808516) is 2,6-diamino-5-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2,6-diamino-5-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2,6-diamino-5-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridine-3-carboxamide is Nc1nc(N)c(C(=O)NCc2ccc(OCC(F)(F)F)cc2)cc1Br.
What is the InChIKey of 2,6-diamino-5-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is UDBAYEKGOGYSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF3N4O2/c16-11-5-10(12(20)23-13(11)21)14(24)22-6-8-1-3-9(4-2-8)25-7-15(17,18)19/h1-5H,6-7H2,(H,22,24)(H4,20,21,23).
What are the key properties of 2,6-diamino-5-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridine-3-carboxamide?
2,6-diamino-5-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 419.20 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-5-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 156808516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).