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

C42H42FN9O5S2 — CID 73297157

IUPAC2-[6-[[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(F)c1)c1cccc(N2CCc3cccc(C(=O)Nc4cn5ncccc5n4)c3C2)n1
InChIInChI=1S/C42H42FN9O5S2/c43-35-25-32(14-15-36(35)45-30(17-19-50-21-23-57-24-22-50)28-58-31-8-2-1-3-9-31)59(55,56)49-42(54)37-11-5-12-39(46-37)51-20-16-29-7-4-10-33(34(29)26-51)41(53)48-38-27-52-40(47-38)13-6-18-44-52/h1-15,18,25,27,30,45H,16-17,19-24,26,28H2,(H,48,53)(H,49,54)/t30-/m1/s1
InChIKeyPWAPCQOXGHERBT-SSEXGKCCSA-N
MW835.99 g/mol
LogP5.49
Rot. Bonds14

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

2-[6-[[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 73297157) has the molecular formula C42H42FN9O5S2 and a molecular weight of 835.99 g/mol. Its IUPAC name is 2-[6-[[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound Name2-[6-[[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID73297157
Molecular FormulaC42H42FN9O5S2
Molecular Weight835.99 g/mol
Exact Mass835.27
IUPAC Name2-[6-[[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(F)c1)c1cccc(N2CCc3cccc(C(=O)Nc4cn5ncccc5n4)c3C2)n1
InChIInChI=1S/C42H42FN9O5S2/c43-35-25-32(14-15-36(35)45-30(17-19-50-21-23-57-24-22-50)28-58-31-8-2-1-3-9-31)59(55,56)49-42(54)37-11-5-12-39(46-37)51-20-16-29-7-4-10-33(34(29)26-51)41(53)48-38-27-52-40(47-38)13-6-18-44-52/h1-15,18,25,27,30,45H,16-17,19-24,26,28H2,(H,48,53)(H,49,54)/t30-/m1/s1
InChIKeyPWAPCQOXGHERBT-SSEXGKCCSA-N
XLogP5.49
TPSA163.16 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.99
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-[6-[[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]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-[[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]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-[[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 73297157) is 2-[6-[[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]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-[[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]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-[[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(F)c1)c1cccc(N2CCc3cccc(C(=O)Nc4cn5ncccc5n4)c3C2)n1.
What is the InChIKey of 2-[6-[[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is PWAPCQOXGHERBT-SSEXGKCCSA-N. The full InChI is InChI=1S/C42H42FN9O5S2/c43-35-25-32(14-15-36(35)45-30(17-19-50-21-23-57-24-22-50)28-58-31-8-2-1-3-9-31)59(55,56)49-42(54)37-11-5-12-39(46-37)51-20-16-29-7-4-10-33(34(29)26-51)41(53)48-38-27-52-40(47-38)13-6-18-44-52/h1-15,18,25,27,30,45H,16-17,19-24,26,28H2,(H,48,53)(H,49,54)/t30-/m1/s1.
What are the key properties of 2-[6-[[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide?
2-[6-[[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 835.99 g/mol, XLogP of 5.49, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-b]pyridazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 73297157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).