3-[2-(2-fluorophenyl)ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide

C101H95FN16O6 — CID 157439050

About 3-[2-(2-fluorophenyl)ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide

3-[2-(2-fluorophenyl)ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 157439050) has the molecular formula C101H95FN16O6 and a molecular weight of 1647.97 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: 3-[2-(2-fluorophenyl)ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 157439050
• Molecular Formula: C101H95FN16O6
• Molecular Weight: 1647.97 g/mol
• Exact Mass: 1646.76
• IUPAC Name: 3-[2-(2-fluorophenyl)ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide
• SMILES: O=C(NCCCc1cn[nH]c1)c1ccc(N2CCCC2)c(C#Cc2ccccc2)c1.O=C(NCCCc1cn[nH]c1)c1ccc(N2CCOCC2)c(C#Cc2ccccc2)c1.O=C(NCCCc1cn[nH]c1)c1ccc(Oc2ccccc2)c(C#Cc2ccccc2)c1.O=C(NCCCn1ccnc1)c1ccc(-n2cccn2)c(C#Cc2ccccc2F)c1
• InChI: InChI=1S/C27H23N3O2.C25H26N4O2.C25H26N4O.C24H20FN5O/c31-27(28-17-7-10-22-19-29-30-20-22)24-15-16-26(32-25-11-5-2-6-12-25)23(18-24)14-13-21-8-3-1-4-9-21;30-25(26-12-4-7-21-18-27-28-19-21)23-10-11-24(29-13-15-31-16-14-29)22(17-23)9-8-20-5-2-1-3-6-20;30-25(26-14-6-9-21-18-27-28-19-21)23-12-13-24(29-15-4-5-16-29)22(17-23)11-10-20-7-2-1-3-8-20;25-22-6-2-1-5-19(22)7-8-20-17-21(9-10-23(20)30-15-4-12-28-30)24(31)27-11-3-14-29-16-13-26-18-29/h1-6,8-9,11-12,15-16,18-20H,7,10,17H2,(H,28,31)(H,29,30);1-3,5-6,10-11,17-19H,4,7,12-16H2,(H,26,30)(H,27,28);1-3,7-8,12-13,17-19H,4-6,9,14-16H2,(H,26,30)(H,27,28);1-2,4-6,9-10,12-13,15-18H,3,11,14H2,(H,27,31)
• InChIKey: BRLHWECMUMSSNB-UHFFFAOYSA-N
• XLogP: 15.17
• TPSA: 263.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1647.97
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of 3-[2-(2-fluorophenyl)ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide (CID 157439050) is 3-[2-(2-fluorophenyl)ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for 3-[2-(2-fluorophenyl)ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide?

The canonical SMILES for 3-[2-(2-fluorophenyl)ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide is O=C(NCCCc1cn[nH]c1)c1ccc(N2CCCC2)c(C#Cc2ccccc2)c1.O=C(NCCCc1cn[nH]c1)c1ccc(N2CCOCC2)c(C#Cc2ccccc2)c1.O=C(NCCCc1cn[nH]c1)c1ccc(Oc2ccccc2)c(C#Cc2ccccc2)c1.O=C(NCCCn1ccnc1)c1ccc(-n2cccn2)c(C#Cc2ccccc2F)c1.

What is the InChIKey of 3-[2-(2-fluorophenyl)ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide?

The InChIKey is BRLHWECMUMSSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2.C25H26N4O2.C25H26N4O.C24H20FN5O/c31-27(28-17-7-10-22-19-29-30-20-22)24-15-16-26(32-25-11-5-2-6-12-25)23(18-24)14-13-21-8-3-1-4-9-21;30-25(26-12-4-7-21-18-27-28-19-21)23-10-11-24(29-13-15-31-16-14-29)22(17-23)9-8-20-5-2-1-3-6-20;30-25(26-14-6-9-21-18-27-28-19-21)23-12-13-24(29-15-4-5-16-29)22(17-23)11-10-20-7-2-1-3-8-20;25-22-6-2-1-5-19(22)7-8-20-17-21(9-10-23(20)30-15-4-12-28-30)24(31)27-11-3-14-29-16-13-26-18-29/h1-6,8-9,11-12,15-16,18-20H,7,10,17H2,(H,28,31)(H,29,30);1-3,5-6,10-11,17-19H,4,7,12-16H2,(H,26,30)(H,27,28);1-3,7-8,12-13,17-19H,4-6,9,14-16H2,(H,26,30)(H,27,28);1-2,4-6,9-10,12-13,15-18H,3,11,14H2,(H,27,31).

What are the key properties of 3-[2-(2-fluorophenyl)ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide?

3-[2-(2-fluorophenyl)ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 1647.97 g/mol, XLogP of 15.17, 25 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-fluorophenyl)ethynyl]-N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-ylbenzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 157439050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).