5-amino-N-[[4-[[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]-4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

C37H36F3N9O3S3 — CID 126496301

IUPAC5-amino-N-[[4-[[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]-4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NCc3ccc(SCc4ccc(OC(F)(F)F)c(N5CCC(NC(=O)c6sc7nnc(C)c(C)c7c6N)C5)c4)cc3)c(N)c2c1C
InChIInChI=1S/C37H36F3N9O3S3/c1-17-19(3)45-47-35-27(17)29(41)31(54-35)33(50)43-14-21-5-8-24(9-6-21)53-16-22-7-10-26(52-37(38,39)40)25(13-22)49-12-11-23(15-49)44-34(51)32-30(42)28-18(2)20(4)46-48-36(28)55-32/h5-10,13,23H,11-12,14-16,41-42H2,1-4H3,(H,43,50)(H,44,51)
InChIKeyAQURXWLATGYZQS-UHFFFAOYSA-N
MW807.95 g/mol
LogP7.22
Rot. Bonds10

About 5-amino-N-[[4-[[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]-4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

5-amino-N-[[4-[[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]-4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 126496301) has the molecular formula C37H36F3N9O3S3 and a molecular weight of 807.95 g/mol. Its IUPAC name is 5-amino-N-[[4-[[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]-4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-[[4-[[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]-4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
PubChem CID126496301
Molecular FormulaC37H36F3N9O3S3
Molecular Weight807.95 g/mol
Exact Mass807.21
IUPAC Name5-amino-N-[[4-[[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]-4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NCc3ccc(SCc4ccc(OC(F)(F)F)c(N5CCC(NC(=O)c6sc7nnc(C)c(C)c7c6N)C5)c4)cc3)c(N)c2c1C
InChIInChI=1S/C37H36F3N9O3S3/c1-17-19(3)45-47-35-27(17)29(41)31(54-35)33(50)43-14-21-5-8-24(9-6-21)53-16-22-7-10-26(52-37(38,39)40)25(13-22)49-12-11-23(15-49)44-34(51)32-30(42)28-18(2)20(4)46-48-36(28)55-32/h5-10,13,23H,11-12,14-16,41-42H2,1-4H3,(H,43,50)(H,44,51)
InChIKeyAQURXWLATGYZQS-UHFFFAOYSA-N
XLogP7.22
TPSA174.27 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.95
LogP ≤ 57.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 5-amino-N-[[4-[[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]-4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]methyl]-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-[[4-[[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]-4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The IUPAC name of 5-amino-N-[[4-[[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]-4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (CID 126496301) is 5-amino-N-[[4-[[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]-4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for 5-amino-N-[[4-[[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]-4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The canonical SMILES for 5-amino-N-[[4-[[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]-4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is Cc1nnc2sc(C(=O)NCc3ccc(SCc4ccc(OC(F)(F)F)c(N5CCC(NC(=O)c6sc7nnc(C)c(C)c7c6N)C5)c4)cc3)c(N)c2c1C.
What is the InChIKey of 5-amino-N-[[4-[[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]-4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The InChIKey is AQURXWLATGYZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F3N9O3S3/c1-17-19(3)45-47-35-27(17)29(41)31(54-35)33(50)43-14-21-5-8-24(9-6-21)53-16-22-7-10-26(52-37(38,39)40)25(13-22)49-12-11-23(15-49)44-34(51)32-30(42)28-18(2)20(4)46-48-36(28)55-32/h5-10,13,23H,11-12,14-16,41-42H2,1-4H3,(H,43,50)(H,44,51).
What are the key properties of 5-amino-N-[[4-[[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]-4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
5-amino-N-[[4-[[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]-4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 807.95 g/mol, XLogP of 7.22, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[[4-[[3-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]-4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 126496301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).