N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide

C39H38F3N9O6S4 — CID 73295063

IUPACN-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5cn6ncccc6n5)c4C3)n2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C39H38F3N9O6S4/c1-49(2)18-16-26(23-58-27-9-4-3-5-10-27)44-31-14-13-28(20-33(31)60(54,55)39(40,41)42)61(56,57)48-37(53)32-24-59-38(45-32)50-19-15-25-8-6-11-29(30(25)21-50)36(52)47-34-22-51-35(46-34)12-7-17-43-51/h3-14,17,20,22,24,26,44H,15-16,18-19,21,23H2,1-2H3,(H,47,52)(H,48,53)/t26-/m1/s1
InChIKeyWWQSHZSLUVQEGI-AREMUKBSSA-N
MW914.05 g/mol
LogP5.94
Rot. Bonds15

About N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide

N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 73295063) has the molecular formula C39H38F3N9O6S4 and a molecular weight of 914.05 g/mol. Its IUPAC name is N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID73295063
Molecular FormulaC39H38F3N9O6S4
Molecular Weight914.05 g/mol
Exact Mass913.18
IUPAC NameN-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5cn6ncccc6n5)c4C3)n2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C39H38F3N9O6S4/c1-49(2)18-16-26(23-58-27-9-4-3-5-10-27)44-31-14-13-28(20-33(31)60(54,55)39(40,41)42)61(56,57)48-37(53)32-24-59-38(45-32)50-19-15-25-8-6-11-29(30(25)21-50)36(52)47-34-22-51-35(46-34)12-7-17-43-51/h3-14,17,20,22,24,26,44H,15-16,18-19,21,23H2,1-2H3,(H,47,52)(H,48,53)/t26-/m1/s1
InChIKeyWWQSHZSLUVQEGI-AREMUKBSSA-N
XLogP5.94
TPSA188.07 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.05
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide (CID 73295063) is N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5cn6ncccc6n5)c4C3)n2)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is WWQSHZSLUVQEGI-AREMUKBSSA-N. The full InChI is InChI=1S/C39H38F3N9O6S4/c1-49(2)18-16-26(23-58-27-9-4-3-5-10-27)44-31-14-13-28(20-33(31)60(54,55)39(40,41)42)61(56,57)48-37(53)32-24-59-38(45-32)50-19-15-25-8-6-11-29(30(25)21-50)36(52)47-34-22-51-35(46-34)12-7-17-43-51/h3-14,17,20,22,24,26,44H,15-16,18-19,21,23H2,1-2H3,(H,47,52)(H,48,53)/t26-/m1/s1.
What are the key properties of N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 914.05 g/mol, XLogP of 5.94, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(imidazo[1,2-b]pyridazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73295063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).