(E)-4-[(3S)-3-fluoro-4-[[[(E)-4-[3-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-methylamino]methyl]pyrrolidin-1-yl]-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

C59H58FN13O4S2 — CID 167459335

About (E)-4-[(3S)-3-fluoro-4-[[[(E)-4-[3-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-methylamino]methyl]pyrrolidin-1-yl]-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

(E)-4-[(3S)-3-fluoro-4-[[[(E)-4-[3-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-methylamino]methyl]pyrrolidin-1-yl]-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (PubChem CID 167459335) has the molecular formula C59H58FN13O4S2 and a molecular weight of 1096.33 g/mol. Its IUPAC name is (E)-4-[(3S)-3-fluoro-4-[[[(E)-4-[3-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-methylamino]methyl]pyrrolidin-1-yl]-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-[(3S)-3-fluoro-4-[[[(E)-4-[3-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-methylamino]methyl]pyrrolidin-1-yl]-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
• PubChem CID: 167459335
• Molecular Formula: C59H58FN13O4S2
• Molecular Weight: 1096.33 g/mol
• Exact Mass: 1095.42
• IUPAC Name: (E)-4-[(3S)-3-fluoro-4-[[[(E)-4-[3-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-methylamino]methyl]pyrrolidin-1-yl]-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
• SMILES: Cc1ccc(Oc2ccc(Nc3ncnc4sc5c(c34)CCN(C(=O)/C=C/CN3CC(CN(C)C/C=C/C(=O)N4CCc6c(sc7ncnc(Nc8ccc(Oc9ccn%10ccnc%10c9)c(C)c8)c67)C4)[C@H](F)C3)C5)cc2C)cn1
• InChI: InChI=1S/C59H58FN13O4S2/c1-36-25-40(10-13-47(36)76-42-15-21-71-24-18-61-51(71)27-42)67-56-54-44-16-22-72(32-49(44)78-58(54)65-34-63-56)52(74)7-5-19-69(4)29-39-30-70(31-46(39)60)20-6-8-53(75)73-23-17-45-50(33-73)79-59-55(45)57(64-35-66-59)68-41-11-14-48(37(2)26-41)77-43-12-9-38(3)62-28-43/h5-15,18,21,24-28,34-35,39,46H,16-17,19-20,22-23,29-33H2,1-4H3,(H,63,65,67)(H,64,66,68)/b7-5+,8-6+/t39?,46-/m1/s1
• InChIKey: RXDOWRRYWGVWFZ-ABYLQZNVSA-N
• XLogP: 10.52
• TPSA: 171.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.33
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3S)-3-fluoro-4-[[[(E)-4-[3-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-methylamino]methyl]pyrrolidin-1-yl]-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The IUPAC name of (E)-4-[(3S)-3-fluoro-4-[[[(E)-4-[3-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-methylamino]methyl]pyrrolidin-1-yl]-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (CID 167459335) is (E)-4-[(3S)-3-fluoro-4-[[[(E)-4-[3-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-methylamino]methyl]pyrrolidin-1-yl]-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-[(3S)-3-fluoro-4-[[[(E)-4-[3-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-methylamino]methyl]pyrrolidin-1-yl]-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-[(3S)-3-fluoro-4-[[[(E)-4-[3-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-methylamino]methyl]pyrrolidin-1-yl]-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is Cc1ccc(Oc2ccc(Nc3ncnc4sc5c(c34)CCN(C(=O)/C=C/CN3CC(CN(C)C/C=C/C(=O)N4CCc6c(sc7ncnc(Nc8ccc(Oc9ccn%10ccnc%10c9)c(C)c8)c67)C4)[C@H](F)C3)C5)cc2C)cn1.

What is the InChIKey of (E)-4-[(3S)-3-fluoro-4-[[[(E)-4-[3-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-methylamino]methyl]pyrrolidin-1-yl]-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The InChIKey is RXDOWRRYWGVWFZ-ABYLQZNVSA-N. The full InChI is InChI=1S/C59H58FN13O4S2/c1-36-25-40(10-13-47(36)76-42-15-21-71-24-18-61-51(71)27-42)67-56-54-44-16-22-72(32-49(44)78-58(54)65-34-63-56)52(74)7-5-19-69(4)29-39-30-70(31-46(39)60)20-6-8-53(75)73-23-17-45-50(33-73)79-59-55(45)57(64-35-66-59)68-41-11-14-48(37(2)26-41)77-43-12-9-38(3)62-28-43/h5-15,18,21,24-28,34-35,39,46H,16-17,19-20,22-23,29-33H2,1-4H3,(H,63,65,67)(H,64,66,68)/b7-5+,8-6+/t39?,46-/m1/s1.

What are the key properties of (E)-4-[(3S)-3-fluoro-4-[[[(E)-4-[3-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-methylamino]methyl]pyrrolidin-1-yl]-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

(E)-4-[(3S)-3-fluoro-4-[[[(E)-4-[3-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-methylamino]methyl]pyrrolidin-1-yl]-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one has a molecular weight of 1096.33 g/mol, XLogP of 10.52, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[(3S)-3-fluoro-4-[[[(E)-4-[3-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-methylamino]methyl]pyrrolidin-1-yl]-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is sourced from PubChem (CID 167459335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).