4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide

C20H21N7O3S — CID 166584853

IUPAC4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(N)s2)c1OC
InChIInChI=1S/C20H21N7O3S/c1-22-19(29)16-13(8-15(26-27-16)25-18(28)10-6-7-10)24-12-5-3-4-11(17(12)30-2)20-23-9-14(21)31-20/h3-5,8-10H,6-7,21H2,1-2H3,(H,22,29)(H2,24,25,26,28)/i1D3
InChIKeyMPSLBPFWQKDBCZ-FIBGUPNXSA-N
MW442.52 g/mol
LogP2.64
Rot. Bonds8

About 4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide

4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 166584853) has the molecular formula C20H21N7O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID166584853
Molecular FormulaC20H21N7O3S
Molecular Weight442.52 g/mol
Exact Mass442.16
IUPAC Name4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(N)s2)c1OC
InChIInChI=1S/C20H21N7O3S/c1-22-19(29)16-13(8-15(26-27-16)25-18(28)10-6-7-10)24-12-5-3-4-11(17(12)30-2)20-23-9-14(21)31-20/h3-5,8-10H,6-7,21H2,1-2H3,(H,22,29)(H2,24,25,26,28)/i1D3
InChIKeyMPSLBPFWQKDBCZ-FIBGUPNXSA-N
XLogP2.64
TPSA144.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

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]-2-methoxyphenyl]-N-[4-(dimethylamino)cyclohexyl]-1,3-thiazole-5-carboxamide
CID 166584816
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
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-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166585036
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-[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
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
6-(cyclopropanecarbonylamino)-4-[3-[5-(diethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028701
methyl N-[5-[3-[5-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]carbamate
CID 168736593

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 166584853) is 4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(N)s2)c1OC.
What is the InChIKey of 4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is MPSLBPFWQKDBCZ-FIBGUPNXSA-N. The full InChI is InChI=1S/C20H21N7O3S/c1-22-19(29)16-13(8-15(26-27-16)25-18(28)10-6-7-10)24-12-5-3-4-11(17(12)30-2)20-23-9-14(21)31-20/h3-5,8-10H,6-7,21H2,1-2H3,(H,22,29)(H2,24,25,26,28)/i1D3.
What are the key properties of 4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide?
4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 2.64, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 166584853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).