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

C37H34F2N10O5S3 — CID 126496456

IUPAC5-amino-N-[1-[4-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-3-fluorophenyl]-2-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NC3CN(C(=O)c4ccc(-c5cccc(F)c5S(=O)(=O)N5CC(NC(=O)c6sc7nnc(C)c(C)c7c6N)C5)cc4F)C3)c(N)c2c1C
InChIInChI=1S/C37H34F2N10O5S3/c1-15-17(3)44-46-35-26(15)28(40)30(55-35)33(50)42-20-11-48(12-20)37(52)23-9-8-19(10-25(23)39)22-6-5-7-24(38)32(22)57(53,54)49-13-21(14-49)43-34(51)31-29(41)27-16(2)18(4)45-47-36(27)56-31/h5-10,20-21H,11-14,40-41H2,1-4H3,(H,42,50)(H,43,51)
InChIKeyVPXSQHRLROARCI-UHFFFAOYSA-N
MW832.94 g/mol
LogP4.10
Rot. Bonds8

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

5-amino-N-[1-[4-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-3-fluorophenyl]-2-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 126496456) has the molecular formula C37H34F2N10O5S3 and a molecular weight of 832.94 g/mol. Its IUPAC name is 5-amino-N-[1-[4-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-3-fluorophenyl]-2-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-[1-[4-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-3-fluorophenyl]-2-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
PubChem CID126496456
Molecular FormulaC37H34F2N10O5S3
Molecular Weight832.94 g/mol
Exact Mass832.18
IUPAC Name5-amino-N-[1-[4-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-3-fluorophenyl]-2-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NC3CN(C(=O)c4ccc(-c5cccc(F)c5S(=O)(=O)N5CC(NC(=O)c6sc7nnc(C)c(C)c7c6N)C5)cc4F)C3)c(N)c2c1C
InChIInChI=1S/C37H34F2N10O5S3/c1-15-17(3)44-46-35-26(15)28(40)30(55-35)33(50)42-20-11-48(12-20)37(52)23-9-8-19(10-25(23)39)22-6-5-7-24(38)32(22)57(53,54)49-13-21(14-49)43-34(51)31-29(41)27-16(2)18(4)45-47-36(27)56-31/h5-10,20-21H,11-14,40-41H2,1-4H3,(H,42,50)(H,43,51)
InChIKeyVPXSQHRLROARCI-UHFFFAOYSA-N
XLogP4.10
TPSA219.49 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.94
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 5-amino-N-[1-[4-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-3-fluorophenyl]-2-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-[4-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-3-fluorophenyl]-2-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The IUPAC name of 5-amino-N-[1-[4-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-3-fluorophenyl]-2-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (CID 126496456) is 5-amino-N-[1-[4-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-3-fluorophenyl]-2-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for 5-amino-N-[1-[4-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-3-fluorophenyl]-2-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The canonical SMILES for 5-amino-N-[1-[4-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-3-fluorophenyl]-2-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is Cc1nnc2sc(C(=O)NC3CN(C(=O)c4ccc(-c5cccc(F)c5S(=O)(=O)N5CC(NC(=O)c6sc7nnc(C)c(C)c7c6N)C5)cc4F)C3)c(N)c2c1C.
What is the InChIKey of 5-amino-N-[1-[4-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-3-fluorophenyl]-2-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The InChIKey is VPXSQHRLROARCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2N10O5S3/c1-15-17(3)44-46-35-26(15)28(40)30(55-35)33(50)42-20-11-48(12-20)37(52)23-9-8-19(10-25(23)39)22-6-5-7-24(38)32(22)57(53,54)49-13-21(14-49)43-34(51)31-29(41)27-16(2)18(4)45-47-36(27)56-31/h5-10,20-21H,11-14,40-41H2,1-4H3,(H,42,50)(H,43,51).
What are the key properties of 5-amino-N-[1-[4-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-3-fluorophenyl]-2-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
5-amino-N-[1-[4-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-3-fluorophenyl]-2-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 832.94 g/mol, XLogP of 4.10, 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-[4-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]sulfonyl-3-fluorophenyl]-2-fluorobenzoyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 126496456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).