4-(2-azaspiro[4.5]decan-2-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrrol-3-yl)propyl]benzamide;4-[4-(1,1-difluoroethyl)piperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(2-hydroxyethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

C115H126F6N16O6 — CID 162025307

About 4-(2-azaspiro[4.5]decan-2-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrrol-3-yl)propyl]benzamide;4-[4-(1,1-difluoroethyl)piperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(2-hydroxyethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

4-(2-azaspiro[4.5]decan-2-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrrol-3-yl)propyl]benzamide;4-[4-(1,1-difluoroethyl)piperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(2-hydroxyethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 162025307) has the molecular formula C115H126F6N16O6 and a molecular weight of 1942.37 g/mol. Its IUPAC name is 4-(2-azaspiro[4.5]decan-2-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrrol-3-yl)propyl]benzamide;4-[4-(1,1-difluoroethyl)piperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(2-hydroxyethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 4-(2-azaspiro[4.5]decan-2-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrrol-3-yl)propyl]benzamide;4-[4-(1,1-difluoroethyl)piperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(2-hydroxyethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
• PubChem CID: 162025307
• Molecular Formula: C115H126F6N16O6
• Molecular Weight: 1942.37 g/mol
• Exact Mass: 1941.00
• IUPAC Name: 4-(2-azaspiro[4.5]decan-2-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrrol-3-yl)propyl]benzamide;4-[4-(1,1-difluoroethyl)piperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(2-hydroxyethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
• SMILES: CC(F)(F)C1CCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)CC1.CN(C)CC1(O)CCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)C1.O=C(NCCCc1cc[nH]c1)c1ccc(N2CCC3(CCCCC3)C2)c(C#Cc2ccc(F)cc2)c1.O=C(NCCCc1cn[nH]c1)c1ccc(N2CCCCC2CCO)c(C#Cc2ccc(F)cc2)c1
• InChI: InChI=1S/C31H34FN3O.C28H29F3N4O.C28H32FN5O2.C28H31FN4O2/c32-28-11-7-24(8-12-28)6-9-26-21-27(30(36)34-18-4-5-25-14-19-33-22-25)10-13-29(26)35-20-17-31(23-35)15-2-1-3-16-31;1-28(30,31)24-12-15-35(16-13-24)26-11-8-23(27(36)32-14-2-3-21-18-33-34-19-21)17-22(26)7-4-20-5-9-25(29)10-6-20;1-33(2)19-28(36)13-15-34(20-28)26-12-9-24(27(35)30-14-3-4-22-17-31-32-18-22)16-23(26)8-5-21-6-10-25(29)11-7-21;29-25-11-7-21(8-12-25)6-9-23-18-24(28(35)30-15-3-4-22-19-31-32-20-22)10-13-27(23)33-16-2-1-5-26(33)14-17-34/h7-8,10-14,19,21-22,33H,1-5,15-18,20,23H2,(H,34,36);5-6,8-11,17-19,24H,2-3,12-16H2,1H3,(H,32,36)(H,33,34);6-7,9-12,16-18,36H,3-4,13-15,19-20H2,1-2H3,(H,30,35)(H,31,32);7-8,10-13,18-20,26,34H,1-5,14-17H2,(H,30,35)(H,31,32)
• InChIKey: YVHFYBNGDOGWKY-UHFFFAOYSA-N
• XLogP: 18.13
• TPSA: 274.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1942.37
LogP ≤ 5	18.13
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

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-(2-azaspiro[4.5]decan-2-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrrol-3-yl)propyl]benzamide;4-[4-(1,1-difluoroethyl)piperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(2-hydroxyethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

The IUPAC name of 4-(2-azaspiro[4.5]decan-2-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrrol-3-yl)propyl]benzamide;4-[4-(1,1-difluoroethyl)piperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(2-hydroxyethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (CID 162025307) is 4-(2-azaspiro[4.5]decan-2-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrrol-3-yl)propyl]benzamide;4-[4-(1,1-difluoroethyl)piperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(2-hydroxyethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

What is the SMILES notation for 4-(2-azaspiro[4.5]decan-2-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrrol-3-yl)propyl]benzamide;4-[4-(1,1-difluoroethyl)piperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(2-hydroxyethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

The canonical SMILES for 4-(2-azaspiro[4.5]decan-2-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrrol-3-yl)propyl]benzamide;4-[4-(1,1-difluoroethyl)piperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(2-hydroxyethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is CC(F)(F)C1CCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)CC1.CN(C)CC1(O)CCN(c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(F)cc2)C1.O=C(NCCCc1cc[nH]c1)c1ccc(N2CCC3(CCCCC3)C2)c(C#Cc2ccc(F)cc2)c1.O=C(NCCCc1cn[nH]c1)c1ccc(N2CCCCC2CCO)c(C#Cc2ccc(F)cc2)c1.

What is the InChIKey of 4-(2-azaspiro[4.5]decan-2-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrrol-3-yl)propyl]benzamide;4-[4-(1,1-difluoroethyl)piperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(2-hydroxyethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

The InChIKey is YVHFYBNGDOGWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O.C28H29F3N4O.C28H32FN5O2.C28H31FN4O2/c32-28-11-7-24(8-12-28)6-9-26-21-27(30(36)34-18-4-5-25-14-19-33-22-25)10-13-29(26)35-20-17-31(23-35)15-2-1-3-16-31;1-28(30,31)24-12-15-35(16-13-24)26-11-8-23(27(36)32-14-2-3-21-18-33-34-19-21)17-22(26)7-4-20-5-9-25(29)10-6-20;1-33(2)19-28(36)13-15-34(20-28)26-12-9-24(27(35)30-14-3-4-22-17-31-32-18-22)16-23(26)8-5-21-6-10-25(29)11-7-21;29-25-11-7-21(8-12-25)6-9-23-18-24(28(35)30-15-3-4-22-19-31-32-20-22)10-13-27(23)33-16-2-1-5-26(33)14-17-34/h7-8,10-14,19,21-22,33H,1-5,15-18,20,23H2,(H,34,36);5-6,8-11,17-19,24H,2-3,12-16H2,1H3,(H,32,36)(H,33,34);6-7,9-12,16-18,36H,3-4,13-15,19-20H2,1-2H3,(H,30,35)(H,31,32);7-8,10-13,18-20,26,34H,1-5,14-17H2,(H,30,35)(H,31,32).

What are the key properties of 4-(2-azaspiro[4.5]decan-2-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrrol-3-yl)propyl]benzamide;4-[4-(1,1-difluoroethyl)piperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(2-hydroxyethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

4-(2-azaspiro[4.5]decan-2-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrrol-3-yl)propyl]benzamide;4-[4-(1,1-difluoroethyl)piperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(2-hydroxyethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide has a molecular weight of 1942.37 g/mol, XLogP of 18.13, 29 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-azaspiro[4.5]decan-2-yl)-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrrol-3-yl)propyl]benzamide;4-[4-(1,1-difluoroethyl)piperidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(4-fluorophenyl)ethynyl]-4-[2-(2-hydroxyethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 162025307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).