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]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide

C₄₄H₄₄FN₇O₅S₂ — CID 158751702

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]pyridin-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]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 158751702) has the molecular formula C₄₄H₄₄FN₇O₅S₂ and a molecular weight of 834.01 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]pyridin-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]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 158751702
• Molecular Formula: C₄₄H₄₄FN₇O₅S₂
• Molecular Weight: 834.01 g/mol
• Exact Mass: 833.28
• 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]pyridin-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)Nc4cn5ccccc5n4)c3C2)n1
• InChI: InChI=1S/C44H44FN7O5S2/c45-37-26-34(15-16-38(37)46-32(18-20-50-22-24-57-25-23-50)29-58-33-9-2-1-3-10-33)59(55,56)30-40(53)39-12-7-14-42(47-39)52-21-17-31-8-6-11-35(36(31)27-52)44(54)49-41-28-51-19-5-4-13-43(51)48-41/h1-16,19,26,28,32,46H,17-18,20-25,27,29-30H2,(H,49,54)/t32-/m1/s1
• InChIKey: INOJGZSAOLYMEH-JGCGQSQUSA-N
• XLogP: 6.64
• TPSA: 138.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.01
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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]pyridin-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]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 158751702) 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]pyridin-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]pyridin-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]pyridin-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)Nc4cn5ccccc5n4)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]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is INOJGZSAOLYMEH-JGCGQSQUSA-N. The full InChI is InChI=1S/C44H44FN7O5S2/c45-37-26-34(15-16-38(37)46-32(18-20-50-22-24-57-25-23-50)29-58-33-9-2-1-3-10-33)59(55,56)30-40(53)39-12-7-14-42(47-39)52-21-17-31-8-6-11-35(36(31)27-52)44(54)49-41-28-51-19-5-4-13-43(51)48-41/h1-16,19,26,28,32,46H,17-18,20-25,27,29-30H2,(H,49,54)/t32-/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]pyridin-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]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 834.01 g/mol, XLogP of 6.64, 15 rotatable bonds, 2 hydrogen bond donors, and 12 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]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 158751702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158751702 — identifiers, structure, computed properties (public domain)

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