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]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide

C53H70FN9O5 — CID 176580129

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]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide

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]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide (PubChem CID 176580129) has the molecular formula C53H70FN9O5 and a molecular weight of 932.20 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]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide.

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]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide
• PubChem CID: 176580129
• Molecular Formula: C53H70FN9O5
• Molecular Weight: 932.20 g/mol
• Exact Mass: 931.55
• 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]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide
• SMILES: C=C/C=c1/c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)CN4CCC(CN5CCN(C(=O)C(NC(=O)c6cccc(C7CCCNC7)c6)C6CCCCC6)CC5)CC4)CC3)c2)n[nH]c(=O)/c1=C/C
• InChI: InChI=1S/C53H70FN9O5/c1-3-10-44-43(4-2)51(66)58-57-47(44)32-38-16-17-46(54)45(31-38)52(67)62-29-27-61(28-30-62)48(64)36-59-21-18-37(19-22-59)35-60-23-25-63(26-24-60)53(68)49(39-11-6-5-7-12-39)56-50(65)41-14-8-13-40(33-41)42-15-9-20-55-34-42/h3-4,8,10,13-14,16-17,31,33,37,39,42,49,55H,1,5-7,9,11-12,15,18-30,32,34-36H2,2H3,(H,56,65)(H,58,66)/b43-4+,44-10+
• InChIKey: IILRYPRCCSUSMF-ARAFVWEPSA-N
• XLogP: 3.25
• TPSA: 154.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	932.20
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
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]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide?

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]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide (CID 176580129) 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]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide.

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]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide?

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]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide is C=C/C=c1/c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)CN4CCC(CN5CCN(C(=O)C(NC(=O)c6cccc(C7CCCNC7)c6)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]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide?

The InChIKey is IILRYPRCCSUSMF-ARAFVWEPSA-N. The full InChI is InChI=1S/C53H70FN9O5/c1-3-10-44-43(4-2)51(66)58-57-47(44)32-38-16-17-46(54)45(31-38)52(67)62-29-27-61(28-30-62)48(64)36-59-21-18-37(19-22-59)35-60-23-25-63(26-24-60)53(68)49(39-11-6-5-7-12-39)56-50(65)41-14-8-13-40(33-41)42-15-9-20-55-34-42/h3-4,8,10,13-14,16-17,31,33,37,39,42,49,55H,1,5-7,9,11-12,15,18-30,32,34-36H2,2H3,(H,56,65)(H,58,66)/b43-4+,44-10+.

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]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide?

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]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide has a molecular weight of 932.20 g/mol, XLogP of 3.25, 13 rotatable bonds, 3 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]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide is sourced from PubChem (CID 176580129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).