6-(cyclopropanecarbonylamino)-4-[3-[1-[2-(3,3-dimethylbutanoylamino)ethyl]pyrazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C28H36N8O4 — CID 166584830

IUPAC6-(cyclopropanecarbonylamino)-4-[3-[1-[2-(3,3-dimethylbutanoylamino)ethyl]pyrazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnn(CCNC(=O)CC(C)(C)C)c2)c1OC
InChIInChI=1S/C28H36N8O4/c1-28(2,3)14-23(37)30-11-12-36-16-18(15-31-36)19-7-6-8-20(25(19)40-5)32-21-13-22(33-26(38)17-9-10-17)34-35-24(21)27(39)29-4/h6-8,13,15-17H,9-12,14H2,1-5H3,(H,29,39)(H,30,37)(H2,32,33,34,38)/i4D3
InChIKeyJKFMNXZWDICPEC-GKOSEXJESA-N
MW551.67 g/mol
LogP3.35
Rot. Bonds12

About 6-(cyclopropanecarbonylamino)-4-[3-[1-[2-(3,3-dimethylbutanoylamino)ethyl]pyrazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

6-(cyclopropanecarbonylamino)-4-[3-[1-[2-(3,3-dimethylbutanoylamino)ethyl]pyrazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 166584830) has the molecular formula C28H36N8O4 and a molecular weight of 551.67 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-[3-[1-[2-(3,3-dimethylbutanoylamino)ethyl]pyrazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-(cyclopropanecarbonylamino)-4-[3-[1-[2-(3,3-dimethylbutanoylamino)ethyl]pyrazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID166584830
Molecular FormulaC28H36N8O4
Molecular Weight551.67 g/mol
Exact Mass551.30
IUPAC Name6-(cyclopropanecarbonylamino)-4-[3-[1-[2-(3,3-dimethylbutanoylamino)ethyl]pyrazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnn(CCNC(=O)CC(C)(C)C)c2)c1OC
InChIInChI=1S/C28H36N8O4/c1-28(2,3)14-23(37)30-11-12-36-16-18(15-31-36)19-7-6-8-20(25(19)40-5)32-21-13-22(33-26(38)17-9-10-17)34-35-24(21)27(39)29-4/h6-8,13,15-17H,9-12,14H2,1-5H3,(H,29,39)(H,30,37)(H2,32,33,34,38)/i4D3
InChIKeyJKFMNXZWDICPEC-GKOSEXJESA-N
XLogP3.35
TPSA152.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

6-(cyclopropanecarbonylamino)-4-[3-[2-[2-(ethylamino)-2-oxoethyl]triazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584963
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[2-(trideuteriomethyl)triazol-4-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 175822315
6-(cyclopropanecarbonylamino)-4-[3-[2-[2-(methanesulfonamido)ethyl]triazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584870
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid
CID 157028739
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 75202034
6-(cyclopropanecarbonylamino)-4-[3-[5-(diethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028701
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1,3-oxazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 170775386
CID 174037190
CID 174037190
4-[3-[1-(1-bicyclo[1.1.1]pentanylmethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157021030
6-(cyclopropanecarbonylamino)-4-[3-(1-cyclopropylpyrazol-4-yl)-2-methoxyanilino]pyridazine-3-carboxamide
CID 170965465
4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584853
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
CID 166584824

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-[3-[1-[2-(3,3-dimethylbutanoylamino)ethyl]pyrazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-(cyclopropanecarbonylamino)-4-[3-[1-[2-(3,3-dimethylbutanoylamino)ethyl]pyrazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 166584830) is 6-(cyclopropanecarbonylamino)-4-[3-[1-[2-(3,3-dimethylbutanoylamino)ethyl]pyrazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-[3-[1-[2-(3,3-dimethylbutanoylamino)ethyl]pyrazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-[3-[1-[2-(3,3-dimethylbutanoylamino)ethyl]pyrazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnn(CCNC(=O)CC(C)(C)C)c2)c1OC.
What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-[3-[1-[2-(3,3-dimethylbutanoylamino)ethyl]pyrazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is JKFMNXZWDICPEC-GKOSEXJESA-N. The full InChI is InChI=1S/C28H36N8O4/c1-28(2,3)14-23(37)30-11-12-36-16-18(15-31-36)19-7-6-8-20(25(19)40-5)32-21-13-22(33-26(38)17-9-10-17)34-35-24(21)27(39)29-4/h6-8,13,15-17H,9-12,14H2,1-5H3,(H,29,39)(H,30,37)(H2,32,33,34,38)/i4D3.
What are the key properties of 6-(cyclopropanecarbonylamino)-4-[3-[1-[2-(3,3-dimethylbutanoylamino)ethyl]pyrazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
6-(cyclopropanecarbonylamino)-4-[3-[1-[2-(3,3-dimethylbutanoylamino)ethyl]pyrazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 551.67 g/mol, XLogP of 3.35, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropanecarbonylamino)-4-[3-[1-[2-(3,3-dimethylbutanoylamino)ethyl]pyrazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 166584830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).