2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

C43H41F3N8O5S3 — CID 73294738

IUPAC2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(C(F)(F)F)c1)c1cccc(N2CCc3cccc(C(=O)Nc4nc5cccnc5s4)c3C2)n1
InChIInChI=1S/C43H41F3N8O5S3/c44-43(45,46)34-25-31(14-15-35(34)48-29(17-19-53-21-23-59-24-22-53)27-60-30-8-2-1-3-9-30)62(57,58)52-40(56)36-11-5-13-38(49-36)54-20-16-28-7-4-10-32(33(28)26-54)39(55)51-42-50-37-12-6-18-47-41(37)61-42/h1-15,18,25,29,48H,16-17,19-24,26-27H2,(H,52,56)(H,50,51,55)/t29-/m1/s1
InChIKeyMCJVKLVSJAZZDD-GDLZYMKVSA-N
MW903.05 g/mol
LogP7.33
Rot. Bonds14

About 2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 73294738) has the molecular formula C43H41F3N8O5S3 and a molecular weight of 903.05 g/mol. Its IUPAC name is 2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound Name2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID73294738
Molecular FormulaC43H41F3N8O5S3
Molecular Weight903.05 g/mol
Exact Mass902.23
IUPAC Name2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(C(F)(F)F)c1)c1cccc(N2CCc3cccc(C(=O)Nc4nc5cccnc5s4)c3C2)n1
InChIInChI=1S/C43H41F3N8O5S3/c44-43(45,46)34-25-31(14-15-35(34)48-29(17-19-53-21-23-59-24-22-53)27-60-30-8-2-1-3-9-30)62(57,58)52-40(56)36-11-5-13-38(49-36)54-20-16-28-7-4-10-32(33(28)26-54)39(55)51-42-50-37-12-6-18-47-41(37)61-42/h1-15,18,25,29,48H,16-17,19-24,26-27H2,(H,52,56)(H,50,51,55)/t29-/m1/s1
InChIKeyMCJVKLVSJAZZDD-GDLZYMKVSA-N
XLogP7.33
TPSA158.75 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.05
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-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-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The IUPAC name of 2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 73294738) is 2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.
What is the SMILES notation for 2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The canonical SMILES for 2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(C(F)(F)F)c1)c1cccc(N2CCc3cccc(C(=O)Nc4nc5cccnc5s4)c3C2)n1.
What is the InChIKey of 2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is MCJVKLVSJAZZDD-GDLZYMKVSA-N. The full InChI is InChI=1S/C43H41F3N8O5S3/c44-43(45,46)34-25-31(14-15-35(34)48-29(17-19-53-21-23-59-24-22-53)27-60-30-8-2-1-3-9-30)62(57,58)52-40(56)36-11-5-13-38(49-36)54-20-16-28-7-4-10-32(33(28)26-54)39(55)51-42-50-37-12-6-18-47-41(37)61-42/h1-15,18,25,29,48H,16-17,19-24,26-27H2,(H,52,56)(H,50,51,55)/t29-/m1/s1.
What are the key properties of 2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 903.05 g/mol, XLogP of 7.33, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 73294738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).