2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]acetamide

C24H27BrF4N4O2 — CID 70823335

IUPAC2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)NCc3ccc(C(F)(F)F)c(F)c3)c(=O)c1Br)C2(C)C
InChIInChI=1S/C24H27BrF4N4O2/c1-12-16-7-14(23(16,2)3)8-18(12)32-19-10-31-33(22(35)21(19)25)11-20(34)30-9-13-4-5-15(17(26)6-13)24(27,28)29/h4-6,10,12,14,16,18,32H,7-9,11H2,1-3H3,(H,30,34)/t12-,14+,16-,18-/m1/s1
InChIKeyNULXJXNEXNCLKD-DPHWQOANSA-N
MW559.40 g/mol
LogP4.96
Rot. Bonds6

About 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]acetamide

2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 70823335) has the molecular formula C24H27BrF4N4O2 and a molecular weight of 559.40 g/mol. Its IUPAC name is 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID70823335
Molecular FormulaC24H27BrF4N4O2
Molecular Weight559.40 g/mol
Exact Mass558.13
IUPAC Name2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)NCc3ccc(C(F)(F)F)c(F)c3)c(=O)c1Br)C2(C)C
InChIInChI=1S/C24H27BrF4N4O2/c1-12-16-7-14(23(16,2)3)8-18(12)32-19-10-31-33(22(35)21(19)25)11-20(34)30-9-13-4-5-15(17(26)6-13)24(27,28)29/h4-6,10,12,14,16,18,32H,7-9,11H2,1-3H3,(H,30,34)/t12-,14+,16-,18-/m1/s1
InChIKeyNULXJXNEXNCLKD-DPHWQOANSA-N
XLogP4.96
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.40
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]acetamide (CID 70823335) is 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]acetamide is C[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)NCc3ccc(C(F)(F)F)c(F)c3)c(=O)c1Br)C2(C)C.
What is the InChIKey of 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is NULXJXNEXNCLKD-DPHWQOANSA-N. The full InChI is InChI=1S/C24H27BrF4N4O2/c1-12-16-7-14(23(16,2)3)8-18(12)32-19-10-31-33(22(35)21(19)25)11-20(34)30-9-13-4-5-15(17(26)6-13)24(27,28)29/h4-6,10,12,14,16,18,32H,7-9,11H2,1-3H3,(H,30,34)/t12-,14+,16-,18-/m1/s1.
What are the key properties of 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]acetamide?
2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 559.40 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 70823335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).