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

C21H28Br2N6O2 — CID 70823327

IUPACN-[(4-bromo-1-methylpyrazol-3-yl)methyl]-2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetamide
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)NCc3nn(C)cc3Br)c(=O)c1Br)C2(C)C
InChIInChI=1S/C21H28Br2N6O2/c1-11-13-5-12(21(13,2)3)6-15(11)26-17-8-25-29(20(31)19(17)23)10-18(30)24-7-16-14(22)9-28(4)27-16/h8-9,11-13,15,26H,5-7,10H2,1-4H3,(H,24,30)/t11-,12+,13-,15-/m1/s1
InChIKeyLIRHGQWOSMBHHB-QVHKTLOISA-N
MW556.30 g/mol
LogP3.30
Rot. Bonds6

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

N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetamide (PubChem CID 70823327) has the molecular formula C21H28Br2N6O2 and a molecular weight of 556.30 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-3-yl)methyl]-2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetamide
PubChem CID70823327
Molecular FormulaC21H28Br2N6O2
Molecular Weight556.30 g/mol
Exact Mass554.06
IUPAC NameN-[(4-bromo-1-methylpyrazol-3-yl)methyl]-2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetamide
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)NCc3nn(C)cc3Br)c(=O)c1Br)C2(C)C
InChIInChI=1S/C21H28Br2N6O2/c1-11-13-5-12(21(13,2)3)6-15(11)26-17-8-25-29(20(31)19(17)23)10-18(30)24-7-16-14(22)9-28(4)27-16/h8-9,11-13,15,26H,5-7,10H2,1-4H3,(H,24,30)/t11-,12+,13-,15-/m1/s1
InChIKeyLIRHGQWOSMBHHB-QVHKTLOISA-N
XLogP3.30
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.30
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetamide?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetamide (CID 70823327) is N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetamide?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetamide is C[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)NCc3nn(C)cc3Br)c(=O)c1Br)C2(C)C.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetamide?
The InChIKey is LIRHGQWOSMBHHB-QVHKTLOISA-N. The full InChI is InChI=1S/C21H28Br2N6O2/c1-11-13-5-12(21(13,2)3)6-15(11)26-17-8-25-29(20(31)19(17)23)10-18(30)24-7-16-14(22)9-28(4)27-16/h8-9,11-13,15,26H,5-7,10H2,1-4H3,(H,24,30)/t11-,12+,13-,15-/m1/s1.
What are the key properties of N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetamide?
N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetamide has a molecular weight of 556.30 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetamide is sourced from PubChem (CID 70823327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).