(3,5-difluorophenyl) 3-[[5-amino-4-[5-amino-6-[2-[benzoyl(methyl)amino]ethylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]amino]azetidine-1-carboxylate

C37H35F2N10O5S2+ — CID 123405125

IUPAC(3,5-difluorophenyl) 3-[[5-amino-4-[5-amino-6-[2-[benzoyl(methyl)amino]ethylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]amino]azetidine-1-carboxylate
SMILESCc1nnc2sc(C(=O)NC3CN(C(=O)Oc4cc(F)cc(F)c4)C3)c(N)c2c1-[n+]1nc(C)c(C)c2c(N)c(C(=O)NCCN(C)C(=O)c3ccccc3)sc21
InChIInChI=1S/C37H34F2N10O5S2/c1-17-18(2)46-49(36-25(17)27(40)30(56-36)32(50)42-10-11-47(4)35(52)20-8-6-5-7-9-20)29-19(3)44-45-34-26(29)28(41)31(55-34)33(51)43-23-15-48(16-23)37(53)54-24-13-21(38)12-22(39)14-24/h5-9,12-14,23H,10-11,15-16H2,1-4H3,(H5-,40,41,42,43,50,51)/p+1
InChIKeyZJKRUPUKXMNPDQ-UHFFFAOYSA-O
MW801.88 g/mol
LogP4.06
Rot. Bonds9

About (3,5-difluorophenyl) 3-[[5-amino-4-[5-amino-6-[2-[benzoyl(methyl)amino]ethylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]amino]azetidine-1-carboxylate

(3,5-difluorophenyl) 3-[[5-amino-4-[5-amino-6-[2-[benzoyl(methyl)amino]ethylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]amino]azetidine-1-carboxylate (PubChem CID 123405125) has the molecular formula C37H35F2N10O5S2+ and a molecular weight of 801.88 g/mol. Its IUPAC name is (3,5-difluorophenyl) 3-[[5-amino-4-[5-amino-6-[2-[benzoyl(methyl)amino]ethylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Name(3,5-difluorophenyl) 3-[[5-amino-4-[5-amino-6-[2-[benzoyl(methyl)amino]ethylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]amino]azetidine-1-carboxylate
PubChem CID123405125
Molecular FormulaC37H35F2N10O5S2+
Molecular Weight801.88 g/mol
Exact Mass801.22
IUPAC Name(3,5-difluorophenyl) 3-[[5-amino-4-[5-amino-6-[2-[benzoyl(methyl)amino]ethylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]amino]azetidine-1-carboxylate
SMILESCc1nnc2sc(C(=O)NC3CN(C(=O)Oc4cc(F)cc(F)c4)C3)c(N)c2c1-[n+]1nc(C)c(C)c2c(N)c(C(=O)NCCN(C)C(=O)c3ccccc3)sc21
InChIInChI=1S/C37H34F2N10O5S2/c1-17-18(2)46-49(36-25(17)27(40)30(56-36)32(50)42-10-11-47(4)35(52)20-8-6-5-7-9-20)29-19(3)44-45-34-26(29)28(41)31(55-34)33(51)43-23-15-48(16-23)37(53)54-24-13-21(38)12-22(39)14-24/h5-9,12-14,23H,10-11,15-16H2,1-4H3,(H5-,40,41,42,43,50,51)/p+1
InChIKeyZJKRUPUKXMNPDQ-UHFFFAOYSA-O
XLogP4.06
TPSA202.64 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.88
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3,5-difluorophenyl) 3-[[5-amino-4-[5-amino-6-[2-[benzoyl(methyl)amino]ethylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]amino]azetidine-1-carboxylate with MolForge

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Related Compounds

(3-Methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate
CID 71683155
Phenyl 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate
CID 89777060
(3,5-Difluorophenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate
CID 71735838
(4-Fluorophenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate
CID 71735996
[4-(Trifluoromethyl)phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate
CID 89777284
[4-(1,1-Difluoroethyl)phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate
CID 122691479
(3-Fluoro-5-methylphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate
CID 122691486
5-amino-1-[[5-amino-6-(3-benzamidopyrrolidine-1-carbonyl)-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide
CID 123542562
5-amino-N-[1-[4-[[[6-(3-fluoro-3-methylazetidine-1-carbonyl)-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methoxy]phenyl]cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 123744011
benzyl N-[1-[5-amino-4-[[5-amino-6-[[1-(4-fluorobenzoyl)pyrrolidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]methyl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]pyrrolidin-3-yl]carbamate
CID 123836396
benzyl N-[2-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-[[6-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]amino]ethyl]carbamate
CID 126496306
5-amino-N-[1-[4-[[[6-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]carbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methoxy]phenyl]cyclopropyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 126496316

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl) 3-[[5-amino-4-[5-amino-6-[2-[benzoyl(methyl)amino]ethylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]amino]azetidine-1-carboxylate?
The IUPAC name of (3,5-difluorophenyl) 3-[[5-amino-4-[5-amino-6-[2-[benzoyl(methyl)amino]ethylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]amino]azetidine-1-carboxylate (CID 123405125) is (3,5-difluorophenyl) 3-[[5-amino-4-[5-amino-6-[2-[benzoyl(methyl)amino]ethylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for (3,5-difluorophenyl) 3-[[5-amino-4-[5-amino-6-[2-[benzoyl(methyl)amino]ethylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]amino]azetidine-1-carboxylate?
The canonical SMILES for (3,5-difluorophenyl) 3-[[5-amino-4-[5-amino-6-[2-[benzoyl(methyl)amino]ethylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]amino]azetidine-1-carboxylate is Cc1nnc2sc(C(=O)NC3CN(C(=O)Oc4cc(F)cc(F)c4)C3)c(N)c2c1-[n+]1nc(C)c(C)c2c(N)c(C(=O)NCCN(C)C(=O)c3ccccc3)sc21.
What is the InChIKey of (3,5-difluorophenyl) 3-[[5-amino-4-[5-amino-6-[2-[benzoyl(methyl)amino]ethylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]amino]azetidine-1-carboxylate?
The InChIKey is ZJKRUPUKXMNPDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H34F2N10O5S2/c1-17-18(2)46-49(36-25(17)27(40)30(56-36)32(50)42-10-11-47(4)35(52)20-8-6-5-7-9-20)29-19(3)44-45-34-26(29)28(41)31(55-34)33(51)43-23-15-48(16-23)37(53)54-24-13-21(38)12-22(39)14-24/h5-9,12-14,23H,10-11,15-16H2,1-4H3,(H5-,40,41,42,43,50,51)/p+1.
What are the key properties of (3,5-difluorophenyl) 3-[[5-amino-4-[5-amino-6-[2-[benzoyl(methyl)amino]ethylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]amino]azetidine-1-carboxylate?
(3,5-difluorophenyl) 3-[[5-amino-4-[5-amino-6-[2-[benzoyl(methyl)amino]ethylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]amino]azetidine-1-carboxylate has a molecular weight of 801.88 g/mol, XLogP of 4.06, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl) 3-[[5-amino-4-[5-amino-6-[2-[benzoyl(methyl)amino]ethylcarbamoyl]-3,4-dimethylthieno[2,3-c]pyridazin-1-ium-1-yl]-3-methylthieno[2,3-c]pyridazine-6-carbonyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 123405125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).