N-[1-cyclohexyl-2-[4-[1-[2-[4-[5-[[(4E,5E)-5-ethylidene-6-oxo-4-prop-2-enylidene-1H-pyridazin-3-yl]methyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzamide

C57H72F2N8O7 — CID 176581053

About N-[1-cyclohexyl-2-[4-[1-[2-[4-[5-[[(4E,5E)-5-ethylidene-6-oxo-4-prop-2-enylidene-1H-pyridazin-3-yl]methyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzamide

N-[1-cyclohexyl-2-[4-[1-[2-[4-[5-[[(4E,5E)-5-ethylidene-6-oxo-4-prop-2-enylidene-1H-pyridazin-3-yl]methyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzamide (PubChem CID 176581053) has the molecular formula C57H72F2N8O7 and a molecular weight of 1019.25 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[4-[1-[2-[4-[5-[[(4E,5E)-5-ethylidene-6-oxo-4-prop-2-enylidene-1H-pyridazin-3-yl]methyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-2-[4-[1-[2-[4-[5-[[(4E,5E)-5-ethylidene-6-oxo-4-prop-2-enylidene-1H-pyridazin-3-yl]methyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzamide
• PubChem CID: 176581053
• Molecular Formula: C57H72F2N8O7
• Molecular Weight: 1019.25 g/mol
• Exact Mass: 1018.55
• IUPAC Name: N-[1-cyclohexyl-2-[4-[1-[2-[4-[5-[[(4E,5E)-5-ethylidene-6-oxo-4-prop-2-enylidene-1H-pyridazin-3-yl]methyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzamide
• SMILES: C=C/C=c1/c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)CN4CCC(OC5CCN(C(=O)C(NC(=O)c6cccc(C7CCCN(C(=O)C8CC8)C7)c6F)C6CCCCC6)CC5)CC4)CC3)c2)n[nH]c(=O)/c1=C/C
• InChI: InChI=1S/C57H72F2N8O7/c1-3-10-45-43(4-2)54(70)62-61-49(45)34-37-16-19-48(58)47(33-37)56(72)66-31-29-64(30-32-66)50(68)36-63-25-20-41(21-26-63)74-42-22-27-65(28-23-42)57(73)52(38-11-6-5-7-12-38)60-53(69)46-15-8-14-44(51(46)59)40-13-9-24-67(35-40)55(71)39-17-18-39/h3-4,8,10,14-16,19,33,38-42,52H,1,5-7,9,11-13,17-18,20-32,34-36H2,2H3,(H,60,69)(H,62,70)/b43-4+,45-10+
• InChIKey: GOVNFJUSWMZIHY-WFHQVMPISA-N
• XLogP: 4.66
• TPSA: 168.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1019.25
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[4-[1-[2-[4-[5-[[(4E,5E)-5-ethylidene-6-oxo-4-prop-2-enylidene-1H-pyridazin-3-yl]methyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzamide?

The IUPAC name of N-[1-cyclohexyl-2-[4-[1-[2-[4-[5-[[(4E,5E)-5-ethylidene-6-oxo-4-prop-2-enylidene-1H-pyridazin-3-yl]methyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzamide (CID 176581053) is N-[1-cyclohexyl-2-[4-[1-[2-[4-[5-[[(4E,5E)-5-ethylidene-6-oxo-4-prop-2-enylidene-1H-pyridazin-3-yl]methyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzamide.

What is the SMILES notation for N-[1-cyclohexyl-2-[4-[1-[2-[4-[5-[[(4E,5E)-5-ethylidene-6-oxo-4-prop-2-enylidene-1H-pyridazin-3-yl]methyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzamide?

The canonical SMILES for N-[1-cyclohexyl-2-[4-[1-[2-[4-[5-[[(4E,5E)-5-ethylidene-6-oxo-4-prop-2-enylidene-1H-pyridazin-3-yl]methyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzamide is C=C/C=c1/c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)CN4CCC(OC5CCN(C(=O)C(NC(=O)c6cccc(C7CCCN(C(=O)C8CC8)C7)c6F)C6CCCCC6)CC5)CC4)CC3)c2)n[nH]c(=O)/c1=C/C.

What is the InChIKey of N-[1-cyclohexyl-2-[4-[1-[2-[4-[5-[[(4E,5E)-5-ethylidene-6-oxo-4-prop-2-enylidene-1H-pyridazin-3-yl]methyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzamide?

The InChIKey is GOVNFJUSWMZIHY-WFHQVMPISA-N. The full InChI is InChI=1S/C57H72F2N8O7/c1-3-10-45-43(4-2)54(70)62-61-49(45)34-37-16-19-48(58)47(33-37)56(72)66-31-29-64(30-32-66)50(68)36-63-25-20-41(21-26-63)74-42-22-27-65(28-23-42)57(73)52(38-11-6-5-7-12-38)60-53(69)46-15-8-14-44(51(46)59)40-13-9-24-67(35-40)55(71)39-17-18-39/h3-4,8,10,14-16,19,33,38-42,52H,1,5-7,9,11-13,17-18,20-32,34-36H2,2H3,(H,60,69)(H,62,70)/b43-4+,45-10+.

What are the key properties of N-[1-cyclohexyl-2-[4-[1-[2-[4-[5-[[(4E,5E)-5-ethylidene-6-oxo-4-prop-2-enylidene-1H-pyridazin-3-yl]methyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzamide?

N-[1-cyclohexyl-2-[4-[1-[2-[4-[5-[[(4E,5E)-5-ethylidene-6-oxo-4-prop-2-enylidene-1H-pyridazin-3-yl]methyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzamide has a molecular weight of 1019.25 g/mol, XLogP of 4.66, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-2-[4-[1-[2-[4-[5-[[(4E,5E)-5-ethylidene-6-oxo-4-prop-2-enylidene-1H-pyridazin-3-yl]methyl]-2-fluorobenzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-fluorobenzamide is sourced from PubChem (CID 176581053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).