4-[3-[3-[(4-acetyl-2-oxopiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide

C26H29N9O6 — CID 166584945

IUPAC4-[3-[3-[(4-acetyl-2-oxopiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(CN3CCN(C(C)=O)CC3=O)no2)c1OC
InChIInChI=1S/C26H29N9O6/c1-14(36)34-9-10-35(21(37)13-34)12-20-30-26(41-33-20)16-5-4-6-17(23(16)40-3)28-18-11-19(29-24(38)15-7-8-15)31-32-22(18)25(39)27-2/h4-6,11,15H,7-10,12-13H2,1-3H3,(H,27,39)(H2,28,29,31,38)/i2D3
InChIKeyXAZMZYILSFWKEU-BMSJAHLVSA-N
MW566.59 g/mol
LogP1.18
Rot. Bonds10

About 4-[3-[3-[(4-acetyl-2-oxopiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide

4-[3-[3-[(4-acetyl-2-oxopiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 166584945) has the molecular formula C26H29N9O6 and a molecular weight of 566.59 g/mol. Its IUPAC name is 4-[3-[3-[(4-acetyl-2-oxopiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[3-[3-[(4-acetyl-2-oxopiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID166584945
Molecular FormulaC26H29N9O6
Molecular Weight566.59 g/mol
Exact Mass566.24
IUPAC Name4-[3-[3-[(4-acetyl-2-oxopiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(CN3CCN(C(C)=O)CC3=O)no2)c1OC
InChIInChI=1S/C26H29N9O6/c1-14(36)34-9-10-35(21(37)13-34)12-20-30-26(41-33-20)16-5-4-6-17(23(16)40-3)28-18-11-19(29-24(38)15-7-8-15)31-32-22(18)25(39)27-2/h4-6,11,15H,7-10,12-13H2,1-3H3,(H,27,39)(H2,28,29,31,38)/i2D3
InChIKeyXAZMZYILSFWKEU-BMSJAHLVSA-N
XLogP1.18
TPSA184.78 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.59
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[3-[3-[(4-acetyl-2-oxopiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide with MolForge

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Related Compounds

6-(cyclopropanecarbonylamino)-4-[3-[3-[[4-(ethylcarbamoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166585086
CID 174036964
CID 174036964
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]anilino]pyridazine-3-carboxamide
CID 166585048
CID 174037066
CID 174037066
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 175742141
4-[3-[3-[1-(4-acetylpiperazin-1-yl)ethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 166585200
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1,3-oxazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 170775386
3-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide
CID 166584992
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid
CID 157028739
6-(cyclopropanecarbonylamino)-4-[3-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157021020
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[2-(trideuteriomethyl)triazol-4-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 175822315
CID 174036876
CID 174036876

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[(4-acetyl-2-oxopiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 4-[3-[3-[(4-acetyl-2-oxopiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 166584945) is 4-[3-[3-[(4-acetyl-2-oxopiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 4-[3-[3-[(4-acetyl-2-oxopiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 4-[3-[3-[(4-acetyl-2-oxopiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(CN3CCN(C(C)=O)CC3=O)no2)c1OC.
What is the InChIKey of 4-[3-[3-[(4-acetyl-2-oxopiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is XAZMZYILSFWKEU-BMSJAHLVSA-N. The full InChI is InChI=1S/C26H29N9O6/c1-14(36)34-9-10-35(21(37)13-34)12-20-30-26(41-33-20)16-5-4-6-17(23(16)40-3)28-18-11-19(29-24(38)15-7-8-15)31-32-22(18)25(39)27-2/h4-6,11,15H,7-10,12-13H2,1-3H3,(H,27,39)(H2,28,29,31,38)/i2D3.
What are the key properties of 4-[3-[3-[(4-acetyl-2-oxopiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
4-[3-[3-[(4-acetyl-2-oxopiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 566.59 g/mol, XLogP of 1.18, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(4-acetyl-2-oxopiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 166584945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).