5-acetyl-N-(4-bromo-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C17H16BrN5O2 — CID 121357981

IUPAC5-acetyl-N-(4-bromo-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)C1CCN2C1
InChIInChI=1S/C17H16BrN5O2/c1-10(24)13-2-3-14-16(20-13)23(12-5-7-22(14)9-12)17(25)21-15-8-11(18)4-6-19-15/h2-4,6,8,12H,5,7,9H2,1H3,(H,19,21,25)
InChIKeyRLGXYUQZQQHFEI-UHFFFAOYSA-N
MW402.25 g/mol
LogP3.07
Rot. Bonds2

About 5-acetyl-N-(4-bromo-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

5-acetyl-N-(4-bromo-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 121357981) has the molecular formula C17H16BrN5O2 and a molecular weight of 402.25 g/mol. Its IUPAC name is 5-acetyl-N-(4-bromo-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name5-acetyl-N-(4-bromo-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID121357981
Molecular FormulaC17H16BrN5O2
Molecular Weight402.25 g/mol
Exact Mass401.05
IUPAC Name5-acetyl-N-(4-bromo-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)C1CCN2C1
InChIInChI=1S/C17H16BrN5O2/c1-10(24)13-2-3-14-16(20-13)23(12-5-7-22(14)9-12)17(25)21-15-8-11(18)4-6-19-15/h2-4,6,8,12H,5,7,9H2,1H3,(H,19,21,25)
InChIKeyRLGXYUQZQQHFEI-UHFFFAOYSA-N
XLogP3.07
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-acetyl-N-(4-bromo-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Related Compounds

(9S)-8-N-(4-bromo-2-pyridinyl)-5-N-propan-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 145084201
(9S)-N-(4-bromo-2-pyridinyl)-5-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 158507020
(9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine
CID 158444058
8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121358083
(9S)-N-(4-amino-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 157163356
(9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;1,1,1-trifluoropropan-2-amine
CID 159828879
(9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 161429050
5-N-cyclopropyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 140675854
methyl 2-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate;2-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylic acid
CID 159437255
(9S)-5-(4-methylpentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 147959764
(9S)-5-acetyl-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121356378
(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 158012475

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-(4-bromo-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of 5-acetyl-N-(4-bromo-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 121357981) is 5-acetyl-N-(4-bromo-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for 5-acetyl-N-(4-bromo-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for 5-acetyl-N-(4-bromo-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)C1CCN2C1.
What is the InChIKey of 5-acetyl-N-(4-bromo-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is RLGXYUQZQQHFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O2/c1-10(24)13-2-3-14-16(20-13)23(12-5-7-22(14)9-12)17(25)21-15-8-11(18)4-6-19-15/h2-4,6,8,12H,5,7,9H2,1H3,(H,19,21,25).
What are the key properties of 5-acetyl-N-(4-bromo-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
5-acetyl-N-(4-bromo-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 402.25 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-(4-bromo-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 121357981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).