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-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C24H28BrF3N4O2 — CID 70830865

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-[[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)cc3)c(=O)c1Br)C2(C)C
InChIInChI=1S/C24H28BrF3N4O2/c1-13-17-8-16(23(17,2)3)9-18(13)31-19-11-30-32(22(34)21(19)25)12-20(33)29-10-14-4-6-15(7-5-14)24(26,27)28/h4-7,11,13,16-18,31H,8-10,12H2,1-3H3,(H,29,33)/t13-,16+,17-,18-/m1/s1
InChIKeyQDVRXGSOSLVJHE-BVPBIZIASA-N
MW541.41 g/mol
LogP4.82
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-[[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-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 70830865) has the molecular formula C24H28BrF3N4O2 and a molecular weight of 541.41 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-[[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-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID70830865
Molecular FormulaC24H28BrF3N4O2
Molecular Weight541.41 g/mol
Exact Mass540.13
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-[[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)cc3)c(=O)c1Br)C2(C)C
InChIInChI=1S/C24H28BrF3N4O2/c1-13-17-8-16(23(17,2)3)9-18(13)31-19-11-30-32(22(34)21(19)25)12-20(33)29-10-14-4-6-15(7-5-14)24(26,27)28/h4-7,11,13,16-18,31H,8-10,12H2,1-3H3,(H,29,33)/t13-,16+,17-,18-/m1/s1
InChIKeyQDVRXGSOSLVJHE-BVPBIZIASA-N
XLogP4.82
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.41
LogP ≤ 54.82
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-[[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-[[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-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 70830865) 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-[[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-[[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-[[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)cc3)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-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is QDVRXGSOSLVJHE-BVPBIZIASA-N. The full InChI is InChI=1S/C24H28BrF3N4O2/c1-13-17-8-16(23(17,2)3)9-18(13)31-19-11-30-32(22(34)21(19)25)12-20(33)29-10-14-4-6-15(7-5-14)24(26,27)28/h4-7,11,13,16-18,31H,8-10,12H2,1-3H3,(H,29,33)/t13-,16+,17-,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-[[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-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 541.41 g/mol, XLogP of 4.82, 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-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 70830865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).