4-(azepan-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(1-methylpyrazol-4-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;bis(3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide)

C131H134F5N21O5 — CID 160699077

About 4-(azepan-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(1-methylpyrazol-4-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;bis(3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide)

4-(azepan-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(1-methylpyrazol-4-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;bis(3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide) (PubChem CID 160699077) has the molecular formula C131H134F5N21O5 and a molecular weight of 2177.64 g/mol. Its IUPAC name is 4-(azepan-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(1-methylpyrazol-4-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;bis(3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide).

Molecular Properties

• Compound Name: 4-(azepan-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(1-methylpyrazol-4-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;bis(3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide)
• PubChem CID: 160699077
• Molecular Formula: C131H134F5N21O5
• Molecular Weight: 2177.64 g/mol
• Exact Mass: 2176.08
• IUPAC Name: 4-(azepan-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(1-methylpyrazol-4-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;bis(3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide)
• SMILES: CC1CCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)CC1.Cn1cc(-c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)cn1.O=C(NCCCc1cn[nH]c1)c1ccc(N2CCCCC2)c(C#Cc2ccc(F)cc2)c1.O=C(NCCCc1cn[nH]c1)c1ccc(N2CCCCC2)c(C#Cc2ccc(F)cc2)c1.O=C(NCCCc1cn[nH]c1)c1ccc(N2CCCCCC2)c(C#Cc2ccc(F)cc2)c1
• InChI: InChI=1S/2C27H29FN4O.2C26H27FN4O.C25H22FN5O/c1-20-12-15-32(16-13-20)26-11-8-24(27(33)29-14-2-3-22-18-30-31-19-22)17-23(26)7-4-21-5-9-25(28)10-6-21;28-25-12-8-21(9-13-25)7-10-23-18-24(11-14-26(23)32-16-3-1-2-4-17-32)27(33)29-15-5-6-22-19-30-31-20-22;2*27-24-11-7-20(8-12-24)6-9-22-17-23(10-13-25(22)31-15-2-1-3-16-31)26(32)28-14-4-5-21-18-29-30-19-21;1-31-17-22(16-30-31)24-11-8-21(25(32)27-12-2-3-19-14-28-29-15-19)13-20(24)7-4-18-5-9-23(26)10-6-18/h5-6,8-11,17-20H,2-3,12-16H2,1H3,(H,29,33)(H,30,31);8-9,11-14,18-20H,1-6,15-17H2,(H,29,33)(H,30,31);2*7-8,10-13,17-19H,1-5,14-16H2,(H,28,32)(H,29,30);5-6,8-11,13-17H,2-3,12H2,1H3,(H,27,32)(H,28,29)
• InChIKey: RQJKGNFAPLQNSU-UHFFFAOYSA-N
• XLogP: 21.55
• TPSA: 319.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2177.64
LogP ≤ 5	21.55
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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 4-(azepan-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(1-methylpyrazol-4-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;bis(3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide)?

The IUPAC name of 4-(azepan-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(1-methylpyrazol-4-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;bis(3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide) (CID 160699077) is 4-(azepan-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(1-methylpyrazol-4-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;bis(3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide).

What is the SMILES notation for 4-(azepan-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(1-methylpyrazol-4-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;bis(3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide)?

The canonical SMILES for 4-(azepan-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(1-methylpyrazol-4-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;bis(3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide) is CC1CCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)CC1.Cn1cc(-c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)cn1.O=C(NCCCc1cn[nH]c1)c1ccc(N2CCCCC2)c(C#Cc2ccc(F)cc2)c1.O=C(NCCCc1cn[nH]c1)c1ccc(N2CCCCC2)c(C#Cc2ccc(F)cc2)c1.O=C(NCCCc1cn[nH]c1)c1ccc(N2CCCCCC2)c(C#Cc2ccc(F)cc2)c1.

What is the InChIKey of 4-(azepan-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(1-methylpyrazol-4-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;bis(3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide)?

The InChIKey is RQJKGNFAPLQNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H29FN4O.2C26H27FN4O.C25H22FN5O/c1-20-12-15-32(16-13-20)26-11-8-24(27(33)29-14-2-3-22-18-30-31-19-22)17-23(26)7-4-21-5-9-25(28)10-6-21;28-25-12-8-21(9-13-25)7-10-23-18-24(11-14-26(23)32-16-3-1-2-4-17-32)27(33)29-15-5-6-22-19-30-31-20-22;2*27-24-11-7-20(8-12-24)6-9-22-17-23(10-13-25(22)31-15-2-1-3-16-31)26(32)28-14-4-5-21-18-29-30-19-21;1-31-17-22(16-30-31)24-11-8-21(25(32)27-12-2-3-19-14-28-29-15-19)13-20(24)7-4-18-5-9-23(26)10-6-18/h5-6,8-11,17-20H,2-3,12-16H2,1H3,(H,29,33)(H,30,31);8-9,11-14,18-20H,1-6,15-17H2,(H,29,33)(H,30,31);2*7-8,10-13,17-19H,1-5,14-16H2,(H,28,32)(H,29,30);5-6,8-11,13-17H,2-3,12H2,1H3,(H,27,32)(H,28,29).

What are the key properties of 4-(azepan-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(1-methylpyrazol-4-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;bis(3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide)?

4-(azepan-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(1-methylpyrazol-4-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;bis(3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide) has a molecular weight of 2177.64 g/mol, XLogP of 21.55, 30 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(4-methylpiperidin-1-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-(1-methylpyrazol-4-yl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;bis(3-[2-(4-fluorophenyl)ethynyl]-4-piperidin-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide) is sourced from PubChem (CID 160699077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).