6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[[methyl(2,2,2-trifluoroethylsulfonyl)amino]methyl]-1,2,4-oxadiazol-3-yl]anilino]pyridazine-3-carboxamide

C22H23F3N8O6S — CID 166585134

IUPAC6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[[methyl(2,2,2-trifluoroethylsulfonyl)amino]methyl]-1,2,4-oxadiazol-3-yl]anilino]pyridazine-3-carboxamide
SMILESCOc1c(Nc2cc(NC(=O)C3CC3)nnc2C(N)=O)cccc1-c1noc(CN(C)S(=O)(=O)CC(F)(F)F)n1
InChIInChI=1S/C22H23F3N8O6S/c1-33(40(36,37)10-22(23,24)25)9-16-29-20(32-39-16)12-4-3-5-13(18(12)38-2)27-14-8-15(28-21(35)11-6-7-11)30-31-17(14)19(26)34/h3-5,8,11H,6-7,9-10H2,1-2H3,(H2,26,34)(H2,27,28,30,35)
InChIKeyFOBOWYYAMPBNGN-UHFFFAOYSA-N
MW584.54 g/mol
LogP2.05
Rot. Bonds11

About 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[[methyl(2,2,2-trifluoroethylsulfonyl)amino]methyl]-1,2,4-oxadiazol-3-yl]anilino]pyridazine-3-carboxamide

6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[[methyl(2,2,2-trifluoroethylsulfonyl)amino]methyl]-1,2,4-oxadiazol-3-yl]anilino]pyridazine-3-carboxamide (PubChem CID 166585134) has the molecular formula C22H23F3N8O6S and a molecular weight of 584.54 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[[methyl(2,2,2-trifluoroethylsulfonyl)amino]methyl]-1,2,4-oxadiazol-3-yl]anilino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[[methyl(2,2,2-trifluoroethylsulfonyl)amino]methyl]-1,2,4-oxadiazol-3-yl]anilino]pyridazine-3-carboxamide
PubChem CID166585134
Molecular FormulaC22H23F3N8O6S
Molecular Weight584.54 g/mol
Exact Mass584.14
IUPAC Name6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[[methyl(2,2,2-trifluoroethylsulfonyl)amino]methyl]-1,2,4-oxadiazol-3-yl]anilino]pyridazine-3-carboxamide
SMILESCOc1c(Nc2cc(NC(=O)C3CC3)nnc2C(N)=O)cccc1-c1noc(CN(C)S(=O)(=O)CC(F)(F)F)n1
InChIInChI=1S/C22H23F3N8O6S/c1-33(40(36,37)10-22(23,24)25)9-16-29-20(32-39-16)12-4-3-5-13(18(12)38-2)27-14-8-15(28-21(35)11-6-7-11)30-31-17(14)19(26)34/h3-5,8,11H,6-7,9-10H2,1-2H3,(H2,26,34)(H2,27,28,30,35)
InChIKeyFOBOWYYAMPBNGN-UHFFFAOYSA-N
XLogP2.05
TPSA195.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.54
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-3-yl]anilino]pyridazine-3-carboxamide
CID 166585052
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-3-yl]anilino]pyridazine-3-carboxamide
CID 166585128
6-(cyclopropanecarbonylamino)-4-[3-[5-[(cyclopropylsulfonylamino)methyl]-1,2,4-oxadiazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxamide
CID 166584855
6-(cyclopropanecarbonylamino)-4-[3-[5-(2-fluoroethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide
CID 170318085
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 175742141
methyl N-[6-carbamoyl-5-[2-methoxy-3-[5-(2-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]anilino]pyridazin-3-yl]carbamate
CID 154666289
3-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide
CID 166584992
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxamide
CID 90142086
6-(cyclopropanecarbonylamino)-4-[3-(1-cyclopropylpyrazol-4-yl)-2-methoxyanilino]pyridazine-3-carboxamide
CID 170965465
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]pyridazine-3-carboxamide
CID 170965480
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]anilino]pyridazine-3-carboxamide
CID 166585048
6-(cyclopropanecarbonylamino)-4-[[3-methoxy-4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 160507017

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[[methyl(2,2,2-trifluoroethylsulfonyl)amino]methyl]-1,2,4-oxadiazol-3-yl]anilino]pyridazine-3-carboxamide?
The IUPAC name of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[[methyl(2,2,2-trifluoroethylsulfonyl)amino]methyl]-1,2,4-oxadiazol-3-yl]anilino]pyridazine-3-carboxamide (CID 166585134) is 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[[methyl(2,2,2-trifluoroethylsulfonyl)amino]methyl]-1,2,4-oxadiazol-3-yl]anilino]pyridazine-3-carboxamide.
What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[[methyl(2,2,2-trifluoroethylsulfonyl)amino]methyl]-1,2,4-oxadiazol-3-yl]anilino]pyridazine-3-carboxamide?
The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[[methyl(2,2,2-trifluoroethylsulfonyl)amino]methyl]-1,2,4-oxadiazol-3-yl]anilino]pyridazine-3-carboxamide is COc1c(Nc2cc(NC(=O)C3CC3)nnc2C(N)=O)cccc1-c1noc(CN(C)S(=O)(=O)CC(F)(F)F)n1.
What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[[methyl(2,2,2-trifluoroethylsulfonyl)amino]methyl]-1,2,4-oxadiazol-3-yl]anilino]pyridazine-3-carboxamide?
The InChIKey is FOBOWYYAMPBNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N8O6S/c1-33(40(36,37)10-22(23,24)25)9-16-29-20(32-39-16)12-4-3-5-13(18(12)38-2)27-14-8-15(28-21(35)11-6-7-11)30-31-17(14)19(26)34/h3-5,8,11H,6-7,9-10H2,1-2H3,(H2,26,34)(H2,27,28,30,35).
What are the key properties of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[[methyl(2,2,2-trifluoroethylsulfonyl)amino]methyl]-1,2,4-oxadiazol-3-yl]anilino]pyridazine-3-carboxamide?
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[[methyl(2,2,2-trifluoroethylsulfonyl)amino]methyl]-1,2,4-oxadiazol-3-yl]anilino]pyridazine-3-carboxamide has a molecular weight of 584.54 g/mol, XLogP of 2.05, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-[[methyl(2,2,2-trifluoroethylsulfonyl)amino]methyl]-1,2,4-oxadiazol-3-yl]anilino]pyridazine-3-carboxamide is sourced from PubChem (CID 166585134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).