2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-carboxamide

C28H34N8O4S — CID 166584826

IUPAC2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(C)c(C(=O)NCC3CCN(C)C3)s2)c1OC
InChIInChI=1S/C28H34N8O4S/c1-15-24(27(39)30-13-16-10-11-36(3)14-16)41-28(31-15)18-6-5-7-19(23(18)40-4)32-20-12-21(33-25(37)17-8-9-17)34-35-22(20)26(38)29-2/h5-7,12,16-17H,8-11,13-14H2,1-4H3,(H,29,38)(H,30,39)(H2,32,33,34,37)/i2D3
InChIKeyXSRGJAQMGVTZCP-BMSJAHLVSA-N
MW581.72 g/mol
LogP3.05
Rot. Bonds11

About 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-carboxamide

2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-carboxamide (PubChem CID 166584826) has the molecular formula C28H34N8O4S and a molecular weight of 581.72 g/mol. Its IUPAC name is 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-carboxamide
PubChem CID166584826
Molecular FormulaC28H34N8O4S
Molecular Weight581.72 g/mol
Exact Mass581.26
IUPAC Name2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(C)c(C(=O)NCC3CCN(C)C3)s2)c1OC
InChIInChI=1S/C28H34N8O4S/c1-15-24(27(39)30-13-16-10-11-36(3)14-16)41-28(31-15)18-6-5-7-19(23(18)40-4)32-20-12-21(33-25(37)17-8-9-17)34-35-22(20)26(38)29-2/h5-7,12,16-17H,8-11,13-14H2,1-4H3,(H,29,38)(H,30,39)(H2,32,33,34,37)/i2D3
InChIKeyXSRGJAQMGVTZCP-BMSJAHLVSA-N
XLogP3.05
TPSA150.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.72
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 166584893
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[4-methyl-5-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584835
CID 174037303
CID 174037303
4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584853
6-(cyclopropanecarbonylamino)-4-[3-[5-(methanesulfonamido)-1,3-thiazol-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584933
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1,3-oxazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 170775386
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166585083
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[2-(trideuteriomethyl)triazol-4-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 175822315
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-[5-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166585036
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid
CID 157028739
6-(cyclopropanecarbonylamino)-4-[3-[2-[2-(ethylamino)-2-oxoethyl]triazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584963

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-carboxamide (CID 166584826) is 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(C)c(C(=O)NCC3CCN(C)C3)s2)c1OC.
What is the InChIKey of 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is XSRGJAQMGVTZCP-BMSJAHLVSA-N. The full InChI is InChI=1S/C28H34N8O4S/c1-15-24(27(39)30-13-16-10-11-36(3)14-16)41-28(31-15)18-6-5-7-19(23(18)40-4)32-20-12-21(33-25(37)17-8-9-17)34-35-22(20)26(38)29-2/h5-7,12,16-17H,8-11,13-14H2,1-4H3,(H,29,38)(H,30,39)(H2,32,33,34,37)/i2D3.
What are the key properties of 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-carboxamide?
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 581.72 g/mol, XLogP of 3.05, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 166584826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).