8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide

C21H23N7O4S — CID 162733029

IUPAC8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCNc1cc(Nc2ccccc2S(C)(=O)=O)nn2c(C(=O)N[C@@H]3CCN(C)C3=C=O)cnc12
InChIInChI=1S/C21H23N7O4S/c1-22-15-10-19(24-14-6-4-5-7-18(14)33(3,31)32)26-28-16(11-23-20(15)28)21(30)25-13-8-9-27(2)17(13)12-29/h4-7,10-11,13,22H,8-9H2,1-3H3,(H,24,26)(H,25,30)/t13-/m1/s1
InChIKeyNAZLYIWZKGCURM-CYBMUJFWSA-N
MW469.53 g/mol
LogP1.07
Rot. Bonds6

About 8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide

8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 162733029) has the molecular formula C21H23N7O4S and a molecular weight of 469.53 g/mol. Its IUPAC name is 8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID162733029
Molecular FormulaC21H23N7O4S
Molecular Weight469.53 g/mol
Exact Mass469.15
IUPAC Name8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCNc1cc(Nc2ccccc2S(C)(=O)=O)nn2c(C(=O)N[C@@H]3CCN(C)C3=C=O)cnc12
InChIInChI=1S/C21H23N7O4S/c1-22-15-10-19(24-14-6-4-5-7-18(14)33(3,31)32)26-28-16(11-23-20(15)28)21(30)25-13-8-9-27(2)17(13)12-29/h4-7,10-11,13,22H,8-9H2,1-3H3,(H,24,26)(H,25,30)/t13-/m1/s1
InChIKeyNAZLYIWZKGCURM-CYBMUJFWSA-N
XLogP1.07
TPSA137.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 162733029) is 8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(Nc2ccccc2S(C)(=O)=O)nn2c(C(=O)N[C@@H]3CCN(C)C3=C=O)cnc12.
What is the InChIKey of 8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is NAZLYIWZKGCURM-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23N7O4S/c1-22-15-10-19(24-14-6-4-5-7-18(14)33(3,31)32)26-28-16(11-23-20(15)28)21(30)25-13-8-9-27(2)17(13)12-29/h4-7,10-11,13,22H,8-9H2,1-3H3,(H,24,26)(H,25,30)/t13-/m1/s1.
What are the key properties of 8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide?
8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 469.53 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 162733029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).