N-[[3-fluoro-4-[[2-[3-[(5-fluoro-1,2,4-oxadiazol-3-yl)methoxy]prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide;[1-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynoxy]-2-methylpropan-2-yl] (E)-but-2-enoate;N-[2-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynyl-methylamino]ethyl]-N-methylprop-2-enamide;N-[[3-fluoro-4-[[2-[[3-(3-methylbut-2-enoyl)phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

C127H107F9N20O20 — CID 157360019

About N-[[3-fluoro-4-[[2-[3-[(5-fluoro-1,2,4-oxadiazol-3-yl)methoxy]prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide;[1-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynoxy]-2-methylpropan-2-yl] (E)-but-2-enoate;N-[2-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynyl-methylamino]ethyl]-N-methylprop-2-enamide;N-[[3-fluoro-4-[[2-[[3-(3-methylbut-2-enoyl)phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

N-[[3-fluoro-4-[[2-[3-[(5-fluoro-1,2,4-oxadiazol-3-yl)methoxy]prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide;[1-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynoxy]-2-methylpropan-2-yl] (E)-but-2-enoate;N-[2-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynyl-methylamino]ethyl]-N-methylprop-2-enamide;N-[[3-fluoro-4-[[2-[[3-(3-methylbut-2-enoyl)phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 157360019) has the molecular formula C127H107F9N20O20 and a molecular weight of 2404.35 g/mol. Its IUPAC name is N-[[3-fluoro-4-[[2-[3-[(5-fluoro-1,2,4-oxadiazol-3-yl)methoxy]prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide;[1-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynoxy]-2-methylpropan-2-yl] (E)-but-2-enoate;N-[2-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynyl-methylamino]ethyl]-N-methylprop-2-enamide;N-[[3-fluoro-4-[[2-[[3-(3-methylbut-2-enoyl)phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[[2-[3-[(5-fluoro-1,2,4-oxadiazol-3-yl)methoxy]prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide;[1-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynoxy]-2-methylpropan-2-yl] (E)-but-2-enoate;N-[2-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynyl-methylamino]ethyl]-N-methylprop-2-enamide;N-[[3-fluoro-4-[[2-[[3-(3-methylbut-2-enoyl)phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 157360019
• Molecular Formula: C127H107F9N20O20
• Molecular Weight: 2404.35 g/mol
• Exact Mass: 2402.78
• IUPAC Name: N-[[3-fluoro-4-[[2-[3-[(5-fluoro-1,2,4-oxadiazol-3-yl)methoxy]prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide;[1-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynoxy]-2-methylpropan-2-yl] (E)-but-2-enoate;N-[2-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynyl-methylamino]ethyl]-N-methylprop-2-enamide;N-[[3-fluoro-4-[[2-[[3-(3-methylbut-2-enoyl)phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
• SMILES: C/C=C/C(=O)OC(C)(C)COCC#Cc1cc2c(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ccnc2[nH]1.C=CC(=O)N(C)CCN(C)CC#Cc1cc2c(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ccnc2[nH]1.CC(C)=CC(=O)c1cccc(OCc2cc3c(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)ccnc3[nH]2)c1.O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]c(C#CCOCc4noc(F)n4)cc23)c(F)c1
• InChI: InChI=1S/C34H28F2N4O5.C33H30F2N4O6.C32H30F2N6O4.C28H19F3N6O5/c1-20(2)14-29(41)22-4-3-5-26(16-22)44-19-25-17-27-30(12-13-37-33(27)38-25)45-31-11-10-24(18-28(31)36)39-34(43)40-32(42)15-21-6-8-23(35)9-7-21;1-4-6-30(41)45-33(2,3)20-43-16-5-7-23-18-25-27(14-15-36-31(25)37-23)44-28-13-12-24(19-26(28)35)38-32(42)39-29(40)17-21-8-10-22(34)11-9-21;1-4-30(42)40(3)17-16-39(2)15-5-6-23-19-25-27(13-14-35-31(25)36-23)44-28-12-11-24(20-26(28)34)37-32(43)38-29(41)18-21-7-9-22(33)10-8-21;29-17-5-3-16(4-6-17)12-25(38)36-28(39)34-19-7-8-23(21(30)14-19)41-22-9-10-32-26-20(22)13-18(33-26)2-1-11-40-15-24-35-27(31)42-37-24/h3-14,16-18H,15,19H2,1-2H3,(H,37,38)(H2,39,40,42,43);4,6,8-15,18-19H,16-17,20H2,1-3H3,(H,36,37)(H2,38,39,40,42);4,7-14,19-20H,1,15-18H2,2-3H3,(H,35,36)(H2,37,38,41,43);3-10,13-14H,11-12,15H2,(H,32,33)(H2,34,36,38,39)/b;6-4+
• InChIKey: BINJZUISRKAQMP-NGRWPUITSA-N
• XLogP: 22.11
• TPSA: 517.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 38
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2404.35
LogP ≤ 5	22.11
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[[2-[3-[(5-fluoro-1,2,4-oxadiazol-3-yl)methoxy]prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide;[1-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynoxy]-2-methylpropan-2-yl] (E)-but-2-enoate;N-[2-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynyl-methylamino]ethyl]-N-methylprop-2-enamide;N-[[3-fluoro-4-[[2-[[3-(3-methylbut-2-enoyl)phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[[3-fluoro-4-[[2-[3-[(5-fluoro-1,2,4-oxadiazol-3-yl)methoxy]prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide;[1-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynoxy]-2-methylpropan-2-yl] (E)-but-2-enoate;N-[2-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynyl-methylamino]ethyl]-N-methylprop-2-enamide;N-[[3-fluoro-4-[[2-[[3-(3-methylbut-2-enoyl)phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 157360019) is N-[[3-fluoro-4-[[2-[3-[(5-fluoro-1,2,4-oxadiazol-3-yl)methoxy]prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide;[1-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynoxy]-2-methylpropan-2-yl] (E)-but-2-enoate;N-[2-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynyl-methylamino]ethyl]-N-methylprop-2-enamide;N-[[3-fluoro-4-[[2-[[3-(3-methylbut-2-enoyl)phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-[[3-fluoro-4-[[2-[3-[(5-fluoro-1,2,4-oxadiazol-3-yl)methoxy]prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide;[1-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynoxy]-2-methylpropan-2-yl] (E)-but-2-enoate;N-[2-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynyl-methylamino]ethyl]-N-methylprop-2-enamide;N-[[3-fluoro-4-[[2-[[3-(3-methylbut-2-enoyl)phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-[[3-fluoro-4-[[2-[3-[(5-fluoro-1,2,4-oxadiazol-3-yl)methoxy]prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide;[1-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynoxy]-2-methylpropan-2-yl] (E)-but-2-enoate;N-[2-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynyl-methylamino]ethyl]-N-methylprop-2-enamide;N-[[3-fluoro-4-[[2-[[3-(3-methylbut-2-enoyl)phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is C/C=C/C(=O)OC(C)(C)COCC#Cc1cc2c(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ccnc2[nH]1.C=CC(=O)N(C)CCN(C)CC#Cc1cc2c(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ccnc2[nH]1.CC(C)=CC(=O)c1cccc(OCc2cc3c(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)ccnc3[nH]2)c1.O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]c(C#CCOCc4noc(F)n4)cc23)c(F)c1.

What is the InChIKey of N-[[3-fluoro-4-[[2-[3-[(5-fluoro-1,2,4-oxadiazol-3-yl)methoxy]prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide;[1-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynoxy]-2-methylpropan-2-yl] (E)-but-2-enoate;N-[2-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynyl-methylamino]ethyl]-N-methylprop-2-enamide;N-[[3-fluoro-4-[[2-[[3-(3-methylbut-2-enoyl)phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

The InChIKey is BINJZUISRKAQMP-NGRWPUITSA-N. The full InChI is InChI=1S/C34H28F2N4O5.C33H30F2N4O6.C32H30F2N6O4.C28H19F3N6O5/c1-20(2)14-29(41)22-4-3-5-26(16-22)44-19-25-17-27-30(12-13-37-33(27)38-25)45-31-11-10-24(18-28(31)36)39-34(43)40-32(42)15-21-6-8-23(35)9-7-21;1-4-6-30(41)45-33(2,3)20-43-16-5-7-23-18-25-27(14-15-36-31(25)37-23)44-28-13-12-24(19-26(28)35)38-32(42)39-29(40)17-21-8-10-22(34)11-9-21;1-4-30(42)40(3)17-16-39(2)15-5-6-23-19-25-27(13-14-35-31(25)36-23)44-28-12-11-24(20-26(28)34)37-32(43)38-29(41)18-21-7-9-22(33)10-8-21;29-17-5-3-16(4-6-17)12-25(38)36-28(39)34-19-7-8-23(21(30)14-19)41-22-9-10-32-26-20(22)13-18(33-26)2-1-11-40-15-24-35-27(31)42-37-24/h3-14,16-18H,15,19H2,1-2H3,(H,37,38)(H2,39,40,42,43);4,6,8-15,18-19H,16-17,20H2,1-3H3,(H,36,37)(H2,38,39,40,42);4,7-14,19-20H,1,15-18H2,2-3H3,(H,35,36)(H2,37,38,41,43);3-10,13-14H,11-12,15H2,(H,32,33)(H2,34,36,38,39)/b;6-4+;;.

What are the key properties of N-[[3-fluoro-4-[[2-[3-[(5-fluoro-1,2,4-oxadiazol-3-yl)methoxy]prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide;[1-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynoxy]-2-methylpropan-2-yl] (E)-but-2-enoate;N-[2-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynyl-methylamino]ethyl]-N-methylprop-2-enamide;N-[[3-fluoro-4-[[2-[[3-(3-methylbut-2-enoyl)phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?

N-[[3-fluoro-4-[[2-[3-[(5-fluoro-1,2,4-oxadiazol-3-yl)methoxy]prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide;[1-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynoxy]-2-methylpropan-2-yl] (E)-but-2-enoate;N-[2-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynyl-methylamino]ethyl]-N-methylprop-2-enamide;N-[[3-fluoro-4-[[2-[[3-(3-methylbut-2-enoyl)phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 2404.35 g/mol, XLogP of 22.11, 38 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[[2-[3-[(5-fluoro-1,2,4-oxadiazol-3-yl)methoxy]prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide;[1-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynoxy]-2-methylpropan-2-yl] (E)-but-2-enoate;N-[2-[3-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-2-yl]prop-2-ynyl-methylamino]ethyl]-N-methylprop-2-enamide;N-[[3-fluoro-4-[[2-[[3-(3-methylbut-2-enoyl)phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 157360019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).