ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate;6-ethylsulfonyl-2,2-dimethyl-3H-furo[3,2-b]pyridine-5-carbohydrazide;6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine

C40H46F6N12O7S3 — CID 158630667

IUPACethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate;6-ethylsulfonyl-2,2-dimethyl-3H-furo[3,2-b]pyridine-5-carbohydrazide;6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine
SMILESCCS(=O)(=O)c1cc2c(nc1-c1nnc(-c3cc(C(F)(F)F)ncn3)n1C)CC(C)(C)O2.CCS(=O)(=O)c1cc2c(nc1C(=O)NN)CC(C)(C)O2.CCS/C(=N\C)c1cc(C(F)(F)F)ncn1
InChIInChI=1S/C19H19F3N6O3S.C12H17N3O4S.C9H10F3N3S/c1-5-32(29,30)13-7-12-11(8-18(2,3)31-12)25-15(13)17-27-26-16(28(17)4)10-6-14(19(20,21)22)24-9-23-10;1-4-20(17,18)9-5-8-7(6-12(2,3)19-8)14-10(9)11(16)15-13;1-3-16-8(13-2)6-4-7(9(10,11)12)15-5-14-6/h6-7,9H,5,8H2,1-4H3;5H,4,6,13H2,1-3H3,(H,15,16);4-5H,3H2,1-2H3/b;;13-8-
InChIKeyHZDQOTIXJYSVLO-XXCSGBPWSA-N
MW1017.07 g/mol
LogP5.68
Rot. Bonds9

About ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate;6-ethylsulfonyl-2,2-dimethyl-3H-furo[3,2-b]pyridine-5-carbohydrazide;6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine

ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate;6-ethylsulfonyl-2,2-dimethyl-3H-furo[3,2-b]pyridine-5-carbohydrazide;6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine (PubChem CID 158630667) has the molecular formula C40H46F6N12O7S3 and a molecular weight of 1017.07 g/mol. Its IUPAC name is ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate;6-ethylsulfonyl-2,2-dimethyl-3H-furo[3,2-b]pyridine-5-carbohydrazide;6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine.

Molecular Properties

Compound Nameethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate;6-ethylsulfonyl-2,2-dimethyl-3H-furo[3,2-b]pyridine-5-carbohydrazide;6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine
PubChem CID158630667
Molecular FormulaC40H46F6N12O7S3
Molecular Weight1017.07 g/mol
Exact Mass1016.27
IUPAC Nameethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate;6-ethylsulfonyl-2,2-dimethyl-3H-furo[3,2-b]pyridine-5-carbohydrazide;6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine
SMILESCCS(=O)(=O)c1cc2c(nc1-c1nnc(-c3cc(C(F)(F)F)ncn3)n1C)CC(C)(C)O2.CCS(=O)(=O)c1cc2c(nc1C(=O)NN)CC(C)(C)O2.CCS/C(=N\C)c1cc(C(F)(F)F)ncn1
InChIInChI=1S/C19H19F3N6O3S.C12H17N3O4S.C9H10F3N3S/c1-5-32(29,30)13-7-12-11(8-18(2,3)31-12)25-15(13)17-27-26-16(28(17)4)10-6-14(19(20,21)22)24-9-23-10;1-4-20(17,18)9-5-8-7(6-12(2,3)19-8)14-10(9)11(16)15-13;1-3-16-8(13-2)6-4-7(9(10,11)12)15-5-14-6/h6-7,9H,5,8H2,1-4H3;5H,4,6,13H2,1-3H3,(H,15,16);4-5H,3H2,1-2H3/b;;13-8-
InChIKeyHZDQOTIXJYSVLO-XXCSGBPWSA-N
XLogP5.68
TPSA262.27 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.07
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate;6-ethylsulfonyl-2,2-dimethyl-3H-furo[3,2-b]pyridine-5-carbohydrazide;6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate;6-ethylsulfonyl-2,2-dimethyl-3H-furo[3,2-b]pyridine-5-carbohydrazide;6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine?
The IUPAC name of ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate;6-ethylsulfonyl-2,2-dimethyl-3H-furo[3,2-b]pyridine-5-carbohydrazide;6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine (CID 158630667) is ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate;6-ethylsulfonyl-2,2-dimethyl-3H-furo[3,2-b]pyridine-5-carbohydrazide;6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine.
What is the SMILES notation for ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate;6-ethylsulfonyl-2,2-dimethyl-3H-furo[3,2-b]pyridine-5-carbohydrazide;6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine?
The canonical SMILES for ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate;6-ethylsulfonyl-2,2-dimethyl-3H-furo[3,2-b]pyridine-5-carbohydrazide;6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine is CCS(=O)(=O)c1cc2c(nc1-c1nnc(-c3cc(C(F)(F)F)ncn3)n1C)CC(C)(C)O2.CCS(=O)(=O)c1cc2c(nc1C(=O)NN)CC(C)(C)O2.CCS/C(=N\C)c1cc(C(F)(F)F)ncn1.
What is the InChIKey of ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate;6-ethylsulfonyl-2,2-dimethyl-3H-furo[3,2-b]pyridine-5-carbohydrazide;6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine?
The InChIKey is HZDQOTIXJYSVLO-XXCSGBPWSA-N. The full InChI is InChI=1S/C19H19F3N6O3S.C12H17N3O4S.C9H10F3N3S/c1-5-32(29,30)13-7-12-11(8-18(2,3)31-12)25-15(13)17-27-26-16(28(17)4)10-6-14(19(20,21)22)24-9-23-10;1-4-20(17,18)9-5-8-7(6-12(2,3)19-8)14-10(9)11(16)15-13;1-3-16-8(13-2)6-4-7(9(10,11)12)15-5-14-6/h6-7,9H,5,8H2,1-4H3;5H,4,6,13H2,1-3H3,(H,15,16);4-5H,3H2,1-2H3/b;;13-8-.
What are the key properties of ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate;6-ethylsulfonyl-2,2-dimethyl-3H-furo[3,2-b]pyridine-5-carbohydrazide;6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine?
ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate;6-ethylsulfonyl-2,2-dimethyl-3H-furo[3,2-b]pyridine-5-carbohydrazide;6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine has a molecular weight of 1017.07 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate;6-ethylsulfonyl-2,2-dimethyl-3H-furo[3,2-b]pyridine-5-carbohydrazide;6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine is sourced from PubChem (CID 158630667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).