5-amino-N-[1-[3-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

C38H34F4N10O5S3 — CID 126496457

IUPAC5-amino-N-[1-[3-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NC3CN(C(=O)c4cc(F)cc(-c5cc(S(=O)(=O)N6CC(NC(=O)c7sc8nnc(C)c(C)c8c7N)C6)ccc5C(F)(F)F)c4)C3)c(N)c2c1C
InChIInChI=1S/C38H34F4N10O5S3/c1-15-17(3)47-49-35-27(15)29(43)31(58-35)33(53)45-22-11-51(12-22)37(55)20-7-19(8-21(39)9-20)25-10-24(5-6-26(25)38(40,41)42)60(56,57)52-13-23(14-52)46-34(54)32-30(44)28-16(2)18(4)48-50-36(28)59-32/h5-10,22-23H,11-14,43-44H2,1-4H3,(H,45,53)(H,46,54)
InChIKeyLMVWHWUCMLLMKW-UHFFFAOYSA-N
MW882.95 g/mol
LogP4.98
Rot. Bonds8

About 5-amino-N-[1-[3-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

5-amino-N-[1-[3-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 126496457) has the molecular formula C38H34F4N10O5S3 and a molecular weight of 882.95 g/mol. Its IUPAC name is 5-amino-N-[1-[3-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-[1-[3-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
PubChem CID126496457
Molecular FormulaC38H34F4N10O5S3
Molecular Weight882.95 g/mol
Exact Mass882.18
IUPAC Name5-amino-N-[1-[3-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NC3CN(C(=O)c4cc(F)cc(-c5cc(S(=O)(=O)N6CC(NC(=O)c7sc8nnc(C)c(C)c8c7N)C6)ccc5C(F)(F)F)c4)C3)c(N)c2c1C
InChIInChI=1S/C38H34F4N10O5S3/c1-15-17(3)47-49-35-27(15)29(43)31(58-35)33(53)45-22-11-51(12-22)37(55)20-7-19(8-21(39)9-20)25-10-24(5-6-26(25)38(40,41)42)60(56,57)52-13-23(14-52)46-34(54)32-30(44)28-16(2)18(4)48-50-36(28)59-32/h5-10,22-23H,11-14,43-44H2,1-4H3,(H,45,53)(H,46,54)
InChIKeyLMVWHWUCMLLMKW-UHFFFAOYSA-N
XLogP4.98
TPSA219.49 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.95
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 5-amino-N-[1-[3-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-[3-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The IUPAC name of 5-amino-N-[1-[3-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (CID 126496457) is 5-amino-N-[1-[3-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for 5-amino-N-[1-[3-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The canonical SMILES for 5-amino-N-[1-[3-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is Cc1nnc2sc(C(=O)NC3CN(C(=O)c4cc(F)cc(-c5cc(S(=O)(=O)N6CC(NC(=O)c7sc8nnc(C)c(C)c8c7N)C6)ccc5C(F)(F)F)c4)C3)c(N)c2c1C.
What is the InChIKey of 5-amino-N-[1-[3-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The InChIKey is LMVWHWUCMLLMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F4N10O5S3/c1-15-17(3)47-49-35-27(15)29(43)31(58-35)33(53)45-22-11-51(12-22)37(55)20-7-19(8-21(39)9-20)25-10-24(5-6-26(25)38(40,41)42)60(56,57)52-13-23(14-52)46-34(54)32-30(44)28-16(2)18(4)48-50-36(28)59-32/h5-10,22-23H,11-14,43-44H2,1-4H3,(H,45,53)(H,46,54).
What are the key properties of 5-amino-N-[1-[3-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
5-amino-N-[1-[3-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 882.95 g/mol, XLogP of 4.98, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-[3-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-2-(trifluoromethyl)phenyl]-5-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 126496457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).