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

C43H43FN8O5S2 — CID 157248252

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

2-[6-[2-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 157248252) has the molecular formula C43H43FN8O5S2 and a molecular weight of 835.00 g/mol. Its IUPAC name is 2-[6-[2-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[6-[2-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 157248252
• Molecular Formula: C43H43FN8O5S2
• Molecular Weight: 835.00 g/mol
• Exact Mass: 834.28
• IUPAC Name: 2-[6-[2-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: O=C(CS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(F)c1)c1cccc(N2CCc3cccc(C(=O)Nc4cn5ccncc5n4)c3C2)n1
• InChI: InChI=1S/C43H43FN8O5S2/c44-36-24-33(12-13-37(36)46-31(15-17-50-20-22-57-23-21-50)28-58-32-7-2-1-3-8-32)59(55,56)29-39(53)38-10-5-11-41(47-38)51-18-14-30-6-4-9-34(35(30)26-51)43(54)49-40-27-52-19-16-45-25-42(52)48-40/h1-13,16,19,24-25,27,31,46H,14-15,17-18,20-23,26,28-29H2,(H,49,54)/t31-/m1/s1
• InChIKey: AWAQFCYJQHUSLJ-WJOKGBTCSA-N
• XLogP: 6.03
• TPSA: 151.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.00
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of 2-[6-[2-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 157248252) is 2-[6-[2-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for 2-[6-[2-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for 2-[6-[2-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide is O=C(CS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(F)c1)c1cccc(N2CCc3cccc(C(=O)Nc4cn5ccncc5n4)c3C2)n1.

What is the InChIKey of 2-[6-[2-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is AWAQFCYJQHUSLJ-WJOKGBTCSA-N. The full InChI is InChI=1S/C43H43FN8O5S2/c44-36-24-33(12-13-37(36)46-31(15-17-50-20-22-57-23-21-50)28-58-32-7-2-1-3-8-32)59(55,56)29-39(53)38-10-5-11-41(47-38)51-18-14-30-6-4-9-34(35(30)26-51)43(54)49-40-27-52-19-16-45-25-42(52)48-40/h1-13,16,19,24-25,27,31,46H,14-15,17-18,20-23,26,28-29H2,(H,49,54)/t31-/m1/s1.

What are the key properties of 2-[6-[2-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide?

2-[6-[2-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 835.00 g/mol, XLogP of 6.03, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[3-fluoro-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 157248252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).