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

C28H32N8O5S — CID 166584824

IUPAC2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)NCCCN3CCCC3=O)s2)c1OC
InChIInChI=1S/C28H32N8O5S/c1-29-27(40)23-19(14-21(34-35-23)33-25(38)16-9-10-16)32-18-7-3-6-17(24(18)41-2)28-31-15-20(42-28)26(39)30-11-5-13-36-12-4-8-22(36)37/h3,6-7,14-16H,4-5,8-13H2,1-2H3,(H,29,40)(H,30,39)(H2,32,33,34,38)/i1D3
InChIKeyRICRXNMUGDMWIA-FIBGUPNXSA-N
MW595.70 g/mol
LogP2.80
Rot. Bonds13

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

2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide (PubChem CID 166584824) has the molecular formula C28H32N8O5S and a molecular weight of 595.70 g/mol. Its IUPAC name is 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
PubChem CID166584824
Molecular FormulaC28H32N8O5S
Molecular Weight595.70 g/mol
Exact Mass595.24
IUPAC Name2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)NCCCN3CCCC3=O)s2)c1OC
InChIInChI=1S/C28H32N8O5S/c1-29-27(40)23-19(14-21(34-35-23)33-25(38)16-9-10-16)32-18-7-3-6-17(24(18)41-2)28-31-15-20(42-28)26(39)30-11-5-13-36-12-4-8-22(36)37/h3,6-7,14-16H,4-5,8-13H2,1-2H3,(H,29,40)(H,30,39)(H2,32,33,34,38)/i1D3
InChIKeyRICRXNMUGDMWIA-FIBGUPNXSA-N
XLogP2.80
TPSA167.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.70
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
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-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166585044
CID 174036974
CID 174036974
6-(cyclopropanecarbonylamino)-4-[3-[5-(methanesulfonamido)-1,3-thiazol-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584933
tert-butyl N-[2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,3-thiazol-5-yl]carbamate
CID 166584857
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-5-fluoro-2-methoxyphenyl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
CID 166585037
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid
CID 157028739
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 171604087
methyl N-[5-[3-[5-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate
CID 168736593
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[2-(trideuteriomethyl)triazol-4-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 175822315
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 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) is 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)NCCCN3CCCC3=O)s2)c1OC.
What is the InChIKey of 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide?
The InChIKey is RICRXNMUGDMWIA-FIBGUPNXSA-N. The full InChI is InChI=1S/C28H32N8O5S/c1-29-27(40)23-19(14-21(34-35-23)33-25(38)16-9-10-16)32-18-7-3-6-17(24(18)41-2)28-31-15-20(42-28)26(39)30-11-5-13-36-12-4-8-22(36)37/h3,6-7,14-16H,4-5,8-13H2,1-2H3,(H,29,40)(H,30,39)(H2,32,33,34,38)/i1D3.
What are the key properties of 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide?
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide has a molecular weight of 595.70 g/mol, XLogP of 2.80, 13 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]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 166584824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).