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

C43H41F3N8O5S3 — CID 73295064

About 2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]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[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 73295064) 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[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 73295064
• Molecular Formula: C43H41F3N8O5S3
• Molecular Weight: 903.05 g/mol
• Exact Mass: 902.23
• IUPAC Name: 2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(C(F)(F)F)c1)c1cccc(N2CCc3cccc(C(=O)Nc4nc5cnccc5s4)c3C2)n1
• InChI: InChI=1S/C43H41F3N8O5S3/c44-43(45,46)34-24-31(12-13-35(34)48-29(16-18-53-20-22-59-23-21-53)27-60-30-7-2-1-3-8-30)62(57,58)52-41(56)36-10-5-11-39(49-36)54-19-15-28-6-4-9-32(33(28)26-54)40(55)51-42-50-37-25-47-17-14-38(37)61-42/h1-14,17,24-25,29,48H,15-16,18-23,26-27H2,(H,52,56)(H,50,51,55)/t29-/m1/s1
• InChIKey: FNYSBMWXCQITSF-GDLZYMKVSA-N
• XLogP: 7.33
• TPSA: 158.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.05
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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[4,5-c]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[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 73295064) is 2-[6-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]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[4,5-c]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[4,5-c]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)Nc4nc5cnccc5s4)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[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is FNYSBMWXCQITSF-GDLZYMKVSA-N. The full InChI is InChI=1S/C43H41F3N8O5S3/c44-43(45,46)34-24-31(12-13-35(34)48-29(16-18-53-20-22-59-23-21-53)27-60-30-7-2-1-3-8-30)62(57,58)52-41(56)36-10-5-11-39(49-36)54-19-15-28-6-4-9-32(33(28)26-54)40(55)51-42-50-37-25-47-17-14-38(37)61-42/h1-14,17,24-25,29,48H,15-16,18-23,26-27H2,(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[4,5-c]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[4,5-c]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[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 73295064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).