3-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,5,8-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxamide

C19H18BrClN8O — CID 169122156

IUPAC3-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,5,8-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)N1CC2CCCCN2c2c(Br)cncc21
InChIInChI=1S/C19H18BrClN8O/c20-14-9-22-10-16-17(14)27-6-2-1-3-13(27)11-28(16)19(30)26-12-7-15(21)18(23-8-12)29-24-4-5-25-29/h4-5,7-10,13H,1-3,6,11H2,(H,26,30)
InChIKeyDJIIAYMIFQBNKS-UHFFFAOYSA-N
MW489.77 g/mol
LogP3.88
Rot. Bonds2

About 3-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,5,8-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxamide

3-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,5,8-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxamide (PubChem CID 169122156) has the molecular formula C19H18BrClN8O and a molecular weight of 489.77 g/mol. Its IUPAC name is 3-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,5,8-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,5,8-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxamide
PubChem CID169122156
Molecular FormulaC19H18BrClN8O
Molecular Weight489.77 g/mol
Exact Mass488.05
IUPAC Name3-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,5,8-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)N1CC2CCCCN2c2c(Br)cncc21
InChIInChI=1S/C19H18BrClN8O/c20-14-9-22-10-16-17(14)27-6-2-1-3-13(27)11-28(16)19(30)26-12-7-15(21)18(23-8-12)29-24-4-5-25-29/h4-5,7-10,13H,1-3,6,11H2,(H,26,30)
InChIKeyDJIIAYMIFQBNKS-UHFFFAOYSA-N
XLogP3.88
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.77
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,5,8-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxamide with MolForge

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Related Compounds

8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(trifluoromethyl)-2,3-dihydro-1H-pyrido[3,4-b]pyrazine-4-carboxamide
CID 169122195
US20250136577, Example 25
CID 169122187
US20250136577, Example 35
CID 169122197
US20250136577, Example 34
CID 169122201
US20250136577, Example 26
CID 169122230
5-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-cyano-3,4-dihydro-2H-1,7-naphthyridine-1-carboxamide
CID 169122133
8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide
CID 169122139
8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,2,2-trimethyl-3H-pyrido[3,4-b]pyrazine-4-carboxamide
CID 169122146
5-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydroquinoline-1-carboxamide
CID 169122169
8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(oxan-4-yl)-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide
CID 169122205
8-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine-4-carboxamide;propane
CID 169122220
5-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxamide
CID 169122229

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,5,8-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxamide?
The IUPAC name of 3-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,5,8-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxamide (CID 169122156) is 3-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,5,8-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for 3-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,5,8-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for 3-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,5,8-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxamide is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)N1CC2CCCCN2c2c(Br)cncc21.
What is the InChIKey of 3-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,5,8-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxamide?
The InChIKey is DJIIAYMIFQBNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN8O/c20-14-9-22-10-16-17(14)27-6-2-1-3-13(27)11-28(16)19(30)26-12-7-15(21)18(23-8-12)29-24-4-5-25-29/h4-5,7-10,13H,1-3,6,11H2,(H,26,30).
What are the key properties of 3-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,5,8-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxamide?
3-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,5,8-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxamide has a molecular weight of 489.77 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1,5,8-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 169122156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).