2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide

C41H40F3N9O6S3 — CID 73295062

IUPAC2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2cccc(N3CCc4cccc(C(=O)Nc5cn6ncccc6n5)c4C3)n2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C41H40F3N9O6S3/c1-51(2)21-19-28(26-60-29-10-4-3-5-11-29)46-33-17-16-30(23-35(33)61(56,57)41(42,43)44)62(58,59)50-40(55)34-13-7-14-37(47-34)52-22-18-27-9-6-12-31(32(27)24-52)39(54)49-36-25-53-38(48-36)15-8-20-45-53/h3-17,20,23,25,28,46H,18-19,21-22,24,26H2,1-2H3,(H,49,54)(H,50,55)/t28-/m1/s1
InChIKeyHSCJIHJHCKEVKG-MUUNZHRXSA-N
MW908.02 g/mol
LogP5.88
Rot. Bonds15

About 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide

2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 73295062) has the molecular formula C41H40F3N9O6S3 and a molecular weight of 908.02 g/mol. Its IUPAC name is 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound Name2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID73295062
Molecular FormulaC41H40F3N9O6S3
Molecular Weight908.02 g/mol
Exact Mass907.22
IUPAC Name2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2cccc(N3CCc4cccc(C(=O)Nc5cn6ncccc6n5)c4C3)n2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C41H40F3N9O6S3/c1-51(2)21-19-28(26-60-29-10-4-3-5-11-29)46-33-17-16-30(23-35(33)61(56,57)41(42,43)44)62(58,59)50-40(55)34-13-7-14-37(47-34)52-22-18-27-9-6-12-31(32(27)24-52)39(54)49-36-25-53-38(48-36)15-8-20-45-53/h3-17,20,23,25,28,46H,18-19,21-22,24,26H2,1-2H3,(H,49,54)(H,50,55)/t28-/m1/s1
InChIKeyHSCJIHJHCKEVKG-MUUNZHRXSA-N
XLogP5.88
TPSA188.07 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.02
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The IUPAC name of 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 73295062) is 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide.
What is the SMILES notation for 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The canonical SMILES for 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2cccc(N3CCc4cccc(C(=O)Nc5cn6ncccc6n5)c4C3)n2)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is HSCJIHJHCKEVKG-MUUNZHRXSA-N. The full InChI is InChI=1S/C41H40F3N9O6S3/c1-51(2)21-19-28(26-60-29-10-4-3-5-11-29)46-33-17-16-30(23-35(33)61(56,57)41(42,43)44)62(58,59)50-40(55)34-13-7-14-37(47-34)52-22-18-27-9-6-12-31(32(27)24-52)39(54)49-36-25-53-38(48-36)15-8-20-45-53/h3-17,20,23,25,28,46H,18-19,21-22,24,26H2,1-2H3,(H,49,54)(H,50,55)/t28-/m1/s1.
What are the key properties of 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide?
2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 908.02 g/mol, XLogP of 5.88, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 73295062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).